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<div class="section" id="test-suite-and-sample-inputs">
<span id="apdx-testsuite"></span><h1>Test Suite and Sample Inputs<a class="headerlink" href="#test-suite-and-sample-inputs" title="Permalink to this headline">ΒΆ</a></h1>
<p><span class="sc">Psi4</span> is distributed with an extensive test suite, which can
be found in <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/tests">psi4/tests</a>. After building the source code, these
can automatically be run by running <code class="docutils literal"><span class="pre">ctest</span></code> in the compilation
directory. More info on <code class="docutils literal"><span class="pre">ctest</span></code> options can be found on the
<a class="reference external" href="https://github.com/psi4/psi4public/wiki/4_Testing">Wiki</a>. Sample input files
can be found in the the <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples">psi4/samples</a> subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.</p>
<p>Sample inputs accessible through <a class="reference internal" href="interfacing.html#sec-interfacing"><span>interfaced executables</span></a> are bulleted below.</p>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="autodoc_testsuite_dftd3.html">DFTD3</a></li>
<li class="toctree-l1"><a class="reference internal" href="autodoc_testsuite_mrcc.html">MRCC</a></li>
<li class="toctree-l1"><a class="reference internal" href="autodoc_testsuite_cfour.html">CFOUR</a></li>
<li class="toctree-l1"><a class="reference internal" href="autodoc_testsuite_libefp.html">LIBEFP</a></li>
</ul>
</div>
<p>Sample inputs for <span class="sc">Psi4</span> as distributed are below.</p>
<div class="toctree-wrapper compound">
</div>
<table border="1" class="docutils">
<colgroup>
<col width="6%" />
<col width="94%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Input File</th>
<th class="head">Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc49/input.dat">cc49</a></td>
<td>EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2_5-2/input.dat">omp2_5-2</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-all/input.dat">pywrap-all</a></td>
<td>Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cepa2/input.dat">cepa2</a></td>
<td>cc-pvdz H2O Test ACPF Energy/Properties</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fnocc1/input.dat">fnocc1</a></td>
<td>Test QCISD(T) for H2O/cc-pvdz Energy</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-5/input.dat">omp2-5</a></td>
<td>SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp3-grad1/input.dat">mp3-grad1</a></td>
<td>MP3 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc24/input.dat">cc24</a></td>
<td>Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-freq/input.dat">dft-freq</a></td>
<td>Frequencies for H2O B3LYP/6-31G* at optimized geometry</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sad1/input.dat">sad1</a></td>
<td>Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-h2o-clpse/input.dat">cisd-h2o-clpse</a></td>
<td>6-31G** H2O Test CISD Energy Point with subspace collapse</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccsd1/input.dat">dfccsd1</a></td>
<td>DF-CCSD cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc43/input.dat">cc43</a></td>
<td>RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc8/input.dat">cc8</a></td>
<td>UHF-CCSD(T) cc-pVDZ frozen-core energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Z-matrix input.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfscf-bz2/input.dat">dfscf-bz2</a></td>
<td>Benzene Dimer DF-HF/cc-pVDZ</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2-grad1/input.dat">mp2-grad1</a></td>
<td>MP2 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psithon2/input.dat">psithon2</a></td>
<td>Accesses basis sets, databases, plugins, and executables in non-install locations</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc48/input.dat">cc48</a></td>
<td>reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc14/input.dat">cc14</a></td>
<td>ROHF-CCSD/cc-pVDZ <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> CH2 geometry optimization via analytic gradients</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccd1/input.dat">dfccd1</a></td>
<td>DF-CCD cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-opt-fd/input.dat">cisd-opt-fd</a></td>
<td>H2O CISD/6-31G** Optimize Geometry by Energies</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2_5-grad2/input.dat">mp2_5-grad2</a></td>
<td>MP2.5 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-4/input.dat">dfomp2-4</a></td>
<td>OMP2 cc-pVDZ energy for the NO molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc51/input.dat">cc51</a></td>
<td>EOM-CC3/cc-pVTZ on H2O</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/props3/input.dat">props3</a></td>
<td>DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft1/input.dat">dcft1</a></td>
<td>DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu3-h2o-opt/input.dat">tu3-h2o-opt</a></td>
<td>Optimize H2O HF/cc-pVDZ</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc50/input.dat">cc50</a></td>
<td>EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf4/input.dat">scf4</a></td>
<td>RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2_5-grad2/input.dat">omp2_5-grad2</a></td>
<td>OMP2.5 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc46/input.dat">cc46</a></td>
<td>EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc3/input.dat">cc3</a></td>
<td>cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-h2o+-1/input.dat">cisd-h2o+-1</a></td>
<td>6-31G** H2O+ Test CISD Energy Point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc2/input.dat">cc2</a></td>
<td>6-31G** H2O CCSD optimization by energies, with Z-Matrix input</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-grad1/input.dat">dfomp2-grad1</a></td>
<td>DF-OMP2 cc-pVDZ gradients for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc5a/input.dat">cc5a</a></td>
<td>RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ghosts/input.dat">ghosts</a></td>
<td>Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft4/input.dat">dcft4</a></td>
<td>DCFT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-h2o+-2/input.dat">cisd-h2o+-2</a></td>
<td>6-31G** H2O+ Test CISD Energy Point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc1/input.dat">cc1</a></td>
<td>RHF-CCSD 6-31G** all-electron optimization of the H2O molecule</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft3/input.dat">dcft3</a></td>
<td>DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft1/input.dat">dft1</a></td>
<td>DFT Functional Test</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/castup3/input.dat">castup3</a></td>
<td>SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc15/input.dat">cc15</a></td>
<td>RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis <img class="math" src="_images/math/dcee1e7c815b411fe8aa78d0967ce71975cf11b3.png" alt="\langle ab|cd \rangle" style="vertical-align: -5px"/>)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc13/input.dat">cc13</a></td>
<td>UHF-CCSD/cc-pVDZ <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> CH2 geometry optimization via analytic gradients</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc10/input.dat">cc10</a></td>
<td>ROHF-CCSD cc-pVDZ energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft2/input.dat">dcft2</a></td>
<td>DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu6-cp-ne2/input.dat">tu6-cp-ne2</a></td>
<td>Example potential energy surface scan and CP-correction for Ne2</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-grad1/input.dat">dfmp2-grad1</a></td>
<td>DF-MP2 cc-pVDZ gradients for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/stability1/input.dat">stability1</a></td>
<td>UHF->UHF stability analysis test for BH with cc-pVDZ</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft9/input.dat">dcft9</a></td>
<td>UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-pbe0-2/input.dat">dft-pbe0-2</a></td>
<td>Internal match to psi4, test to match to literature values in litref.in/litref.out</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa-grad1/input.dat">ocepa-grad1</a></td>
<td>OCEPA cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc37/input.dat">cc37</a></td>
<td>CC2(UHF)/cc-pVDZ energy of H2O+.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc13a/input.dat">cc13a</a></td>
<td>UHF-CCSD(T)/cc-pVDZ <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> CH2 geometry optimization via analytic gradients</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc45/input.dat">cc45</a></td>
<td>RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/casscf-sp/input.dat">casscf-sp</a></td>
<td>CASSCF/6-31G** energy point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-4/input.dat">omp2-4</a></td>
<td>SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccsd-grad1/input.dat">dfccsd-grad1</a></td>
<td>DF-CCSD cc-pVDZ gradients for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf11-freq-from-energies/input.dat">scf11-freq-from-energies</a></td>
<td>Test frequencies by finite differences of energies for planar C4NH4 TS</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc35/input.dat">cc35</a></td>
<td>CC3(ROHF)/cc-pVDZ H2O <img class="math" src="_images/math/bf5f6b3585a147202a407fe1b264a83dca5035b3.png" alt="R_e" style="vertical-align: -3px"/> geom from Olsen et al., JCP 104, 8007 (1996)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc8c/input.dat">cc8c</a></td>
<td>ROHF-CCSD cc-pVDZ frozen-core energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Cartesian input.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psithon1/input.dat">psithon1</a></td>
<td>Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2_5-grad1/input.dat">omp2_5-grad1</a></td>
<td>OMP2.5 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fnocc4/input.dat">fnocc4</a></td>
<td>Test FNO-DF-CCSD(T) energy</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-h2o-2/input.dat">fci-h2o-2</a></td>
<td>6-31G H2O Test FCI Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cdomp2-1/input.dat">cdomp2-1</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cepa0-grad1/input.dat">cepa0-grad1</a></td>
<td>CEPA0 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf6/input.dat">scf6</a></td>
<td>Tests RHF/ROHF/UHF SCF gradients</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints4/input.dat">mints4</a></td>
<td>A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc52/input.dat">cc52</a></td>
<td>CCSD Response for H2O2</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mpn-bh/input.dat">mpn-bh</a></td>
<td>MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-molecule/input.dat">pywrap-molecule</a></td>
<td>Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu1-h2o-energy/input.dat">tu1-h2o-energy</a></td>
<td>Sample HF/cc-pVDZ H2O computation</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-grad2/input.dat">omp3-grad2</a></td>
<td>OMP3 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints5/input.dat">mints5</a></td>
<td>Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-grad4/input.dat">dfmp2-grad4</a></td>
<td>DF-MP2 cc-pVDZ gradient for the NO molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/large_atoms/input.dat">large_atoms</a></td>
<td>Sample with post-Argon atoms</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2-grad2/input.dat">mp2-grad2</a></td>
<td>MP2 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa3/input.dat">ocepa3</a></td>
<td>OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc11/input.dat">cc11</a></td>
<td>Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-sp-2/input.dat">cisd-sp-2</a></td>
<td>6-31G** H2O Test CISD Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mcscf2/input.dat">mcscf2</a></td>
<td>TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-2/input.dat">dfomp2-2</a></td>
<td>OMP2 cc-pVDZ energy for the NO molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-1/input.dat">dfmp2-1</a></td>
<td>Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/props1/input.dat">props1</a></td>
<td>RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft2/input.dat">dft2</a></td>
<td>DFT Functional Test</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sapt4/input.dat">sapt4</a></td>
<td>SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints2/input.dat">mints2</a></td>
<td>A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-h2o+-0/input.dat">cisd-h2o+-0</a></td>
<td>6-31G** H2O+ Test CISD Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-5/input.dat">omp3-5</a></td>
<td>SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc55/input.dat">cc55</a></td>
<td>EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-db1/input.dat">pywrap-db1</a></td>
<td>Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/matrix1/input.dat">matrix1</a></td>
<td>An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-grad3/input.dat">dfmp2-grad3</a></td>
<td>DF-MP2 cc-pVDZ gradients for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-cbs1/input.dat">pywrap-cbs1</a></td>
<td>Various basis set extrapolation tests</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fd-freq-energy/input.dat">fd-freq-energy</a></td>
<td>SCF STO-3G finite-difference frequencies from energies</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-ccsd_t-3/input.dat">psimrcc-ccsd_t-3</a></td>
<td>Mk-MRCCSD(T) single point. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf-bs/input.dat">scf-bs</a></td>
<td>UHF and broken-symmetry UHF energy for molecular hydrogen.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt1/input.dat">opt1</a></td>
<td>SCF STO-3G geometry optimzation, with Z-matrix input</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cepa3/input.dat">cepa3</a></td>
<td>cc-pvdz H2O Test coupled-pair CISD against DETCI CISD</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/rasci-c2-active/input.dat">rasci-c2-active</a></td>
<td>6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu5-sapt/input.dat">tu5-sapt</a></td>
<td>Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pubchem2/input.dat">pubchem2</a></td>
<td>Superficial test of PubChem interface</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/rasscf-sp/input.dat">rasscf-sp</a></td>
<td>6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf1/input.dat">scf1</a></td>
<td>RHF cc-pVQZ energy for the BH molecule, with Cartesian input.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft1-alt/input.dat">dft1-alt</a></td>
<td>DFT Functional Test</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft-grad1/input.dat">dcft-grad1</a></td>
<td>DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-1/input.dat">dfomp2-1</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc9/input.dat">cc9</a></td>
<td>UHF-CCSD(T) cc-pVDZ frozen-core energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Z-matrix input.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt2/input.dat">opt2</a></td>
<td>SCF DZ allene geometry optimzation, with Cartesian input</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/props2/input.dat">props2</a></td>
<td>DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-dipole/input.dat">fci-dipole</a></td>
<td>6-31G H2O Test FCI Energy Point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ci-multi/input.dat">ci-multi</a></td>
<td>BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc42/input.dat">cc42</a></td>
<td>RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc18/input.dat">cc18</a></td>
<td>RHF-CCSD-LR/cc-pVDZ static polarizability of HOF</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pcm_dft/input.dat">pcm_dft</a></td>
<td>pcm</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc36/input.dat">cc36</a></td>
<td>CC2(RHF)/cc-pVDZ energy of H2O.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-dldf/input.dat">dft-dldf</a></td>
<td>Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc40/input.dat">cc40</a></td>
<td>RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc32/input.dat">cc32</a></td>
<td>CC3/cc-pVDZ H2O <img class="math" src="_images/math/bf5f6b3585a147202a407fe1b264a83dca5035b3.png" alt="R_e" style="vertical-align: -3px"/> geom from Olsen et al., JCP 104, 8007 (1996)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-sp1/input.dat">psimrcc-sp1</a></td>
<td>Mk-MRCCSD single point. <img class="math" src="_images/math/7d8c06b393462a2619351672ab552bc58ac649f4.png" alt="^3 \Sigma ^-" style="vertical-align: 0px"/> O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/casscf-fzc-sp/input.dat">casscf-fzc-sp</a></td>
<td>CASSCF/6-31G** energy point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc12/input.dat">cc12</a></td>
<td>Single point energies of multiple excited states with EOM-CCSD</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf-guess-read/input.dat">scf-guess-read</a></td>
<td>Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-1/input.dat">omp2-1</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft-grad2/input.dat">dcft-grad2</a></td>
<td>RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-freq-e-sowreap/input.dat">pywrap-freq-e-sowreap</a></td>
<td>Finite difference of energies frequency, run in sow/reap mode.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccsdl1/input.dat">dfccsdl1</a></td>
<td>DF-CCSDL cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa2/input.dat">ocepa2</a></td>
<td>OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-opt-sowreap/input.dat">pywrap-opt-sowreap</a></td>
<td>Finite difference optimization, run in sow/reap mode.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt5/input.dat">opt5</a></td>
<td>6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc30/input.dat">cc30</a></td>
<td>CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints6/input.dat">mints6</a></td>
<td>Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft5/input.dat">dcft5</a></td>
<td>DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/rasci-ne/input.dat">rasci-ne</a></td>
<td>Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc41/input.dat">cc41</a></td>
<td>RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-3/input.dat">dfomp2-3</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fnocc2/input.dat">fnocc2</a></td>
<td>Test G2 method for H2O</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-3/input.dat">dfmp2-3</a></td>
<td>DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sapt5/input.dat">sapt5</a></td>
<td>SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pcm_scf/input.dat">pcm_scf</a></td>
<td>pcm</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mcscf3/input.dat">mcscf3</a></td>
<td>RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-alias/input.dat">pywrap-alias</a></td>
<td>Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa-grad2/input.dat">ocepa-grad2</a></td>
<td>OCEPA cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fd-freq-gradient-large/input.dat">fd-freq-gradient-large</a></td>
<td>SCF DZ finite difference frequencies by energies for C4NH4</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc54/input.dat">cc54</a></td>
<td>CCSD dipole with user-specified basis set</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-pt2/input.dat">psimrcc-pt2</a></td>
<td>Mk-MRPT2 single point. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc9a/input.dat">cc9a</a></td>
<td>ROHF-CCSD(T) cc-pVDZ energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Z-matrix input.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2-def2/input.dat">mp2-def2</a></td>
<td>Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints3/input.dat">mints3</a></td>
<td>Test individual integral objects for correctness.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-h2o/input.dat">fci-h2o</a></td>
<td>6-31G H2O Test FCI Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft6/input.dat">dcft6</a></td>
<td>DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft8/input.dat">dcft8</a></td>
<td>DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc8b/input.dat">cc8b</a></td>
<td>ROHF-CCSD cc-pVDZ frozen-core energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Cartesian input.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf2/input.dat">scf2</a></td>
<td>RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sapt1/input.dat">sapt1</a></td>
<td>SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc33/input.dat">cc33</a></td>
<td>CC3(UHF)/cc-pVDZ H2O <img class="math" src="_images/math/bf5f6b3585a147202a407fe1b264a83dca5035b3.png" alt="R_e" style="vertical-align: -3px"/> geom from Olsen et al., JCP 104, 8007 (1996)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints8/input.dat">mints8</a></td>
<td>Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt3/input.dat">opt3</a></td>
<td>SCF cc-pVDZ geometry optimzation, with Z-matrix input</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc25/input.dat">cc25</a></td>
<td>Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-ccsd_t-4/input.dat">psimrcc-ccsd_t-4</a></td>
<td>Mk-MRCCSD(T) single point. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/castup1/input.dat">castup1</a></td>
<td>Test of SAD/Cast-up (mainly not dying due to file weirdness)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-db2/input.dat">pywrap-db2</a></td>
<td>Database calculation, run in sow/reap mode.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sapt3/input.dat">sapt3</a></td>
<td>SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc39/input.dat">cc39</a></td>
<td>RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-tdm-2/input.dat">fci-tdm-2</a></td>
<td>BH-H2+ FCI/cc-pVDZ Transition Dipole Moment</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-fd-freq2/input.dat">psimrcc-fd-freq2</a></td>
<td>Mk-MRCCSD frequencies. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-grad1/input.dat">omp2-grad1</a></td>
<td>OMP2 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-3/input.dat">omp2-3</a></td>
<td>OMP2 cc-pVDZ energy for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-2/input.dat">omp2-2</a></td>
<td>OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc6/input.dat">cc6</a></td>
<td>Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/adc2/input.dat">adc2</a></td>
<td>ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cisd-sp/input.dat">cisd-sp</a></td>
<td>6-31G** H2O Test CISD Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-checkrun-convcrit/input.dat">pywrap-checkrun-convcrit</a></td>
<td>Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/rasci-h2o/input.dat">rasci-h2o</a></td>
<td>RASCI/6-31G** H2O Energy Point</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-4/input.dat">omp3-4</a></td>
<td>SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cdomp2-2/input.dat">cdomp2-2</a></td>
<td>OMP2 cc-pVDZ energy for the NO molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc5/input.dat">cc5</a></td>
<td>RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc34/input.dat">cc34</a></td>
<td>RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfomp2-grad2/input.dat">dfomp2-grad2</a></td>
<td>OMP2 cc-pVDZ energy for the NO molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-grad/input.dat">dft-grad</a></td>
<td>DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc44/input.dat">cc44</a></td>
<td>Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/castup2/input.dat">castup2</a></td>
<td>SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt7/input.dat">opt7</a></td>
<td>Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the “frozen” bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values. For “fixed” bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/zaptn-nh2/input.dat">zaptn-nh2</a></td>
<td>ZAPT(n)/6-31G NH2 Energy Point, with n=2-25</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa-freq1/input.dat">ocepa-freq1</a></td>
<td>OCEPA cc-pVDZ freqs for C2H2</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-checkrun-rhf/input.dat">pywrap-checkrun-rhf</a></td>
<td>This checks that all energy methods can run with a minimal input and set symmetry.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cepa0-grad2/input.dat">cepa0-grad2</a></td>
<td>CEPA cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/sapt2/input.dat">sapt2</a></td>
<td>SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc28/input.dat">cc28</a></td>
<td>CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/adc1/input.dat">adc1</a></td>
<td>ADC/6-31G** on H2O</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2_5-1/input.dat">omp2_5-1</a></td>
<td>OMP2 cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fd-freq-energy-large/input.dat">fd-freq-energy-large</a></td>
<td>SCF DZ finite difference frequencies by energies for C4NH4</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-basis/input.dat">pywrap-basis</a></td>
<td>SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf-bz2/input.dat">scf-bz2</a></td>
<td>Benzene Dimer Out-of-Core HF/cc-pVDZ</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cepa1/input.dat">cepa1</a></td>
<td>cc-pvdz H2O Test CEPA(1) Energy</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dcft7/input.dat">dcft7</a></td>
<td>DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pubchem1/input.dat">pubchem1</a></td>
<td>Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints1/input.dat">mints1</a></td>
<td>Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-checkrun-rohf/input.dat">pywrap-checkrun-rohf</a></td>
<td>This checks that all energy methods can run with a minimal input and set symmetry.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/gibbs/input.dat">gibbs</a></td>
<td>Test Gibbs free energies at 298 K of N2, H2O, and CH4.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc29/input.dat">cc29</a></td>
<td>CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc4a/input.dat">cc4a</a></td>
<td>RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-4/input.dat">dfmp2-4</a></td>
<td>conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-b2plyp/input.dat">dft-b2plyp</a></td>
<td>Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-h2o-fzcv/input.dat">fci-h2o-fzcv</a></td>
<td>6-31G H2O Test FCI Energy Point</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc47/input.dat">cc47</a></td>
<td>EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccdl1/input.dat">dfccdl1</a></td>
<td>DF-CCDL cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc23/input.dat">cc23</a></td>
<td>ROHF-EOM-CCSD/DZ analytic gradient lowest <img class="math" src="_images/math/bafd1c947eeb0ce28a28599fba2279b654fd98e6.png" alt="^{2}B_1" style="vertical-align: -4px"/> state of H2O+ (A1 excitation)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc31/input.dat">cc31</a></td>
<td>CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-grad1/input.dat">omp3-grad1</a></td>
<td>OMP3 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc16/input.dat">cc16</a></td>
<td>UHF-B-CCD(T)/cc-pVDZ <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> CH2 single-point energy (fzc, MO-basis <img class="math" src="_images/math/dcee1e7c815b411fe8aa78d0967ce71975cf11b3.png" alt="\langle ab|cd \rangle" style="vertical-align: -5px"/> )</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfccd-grad1/input.dat">dfccd-grad1</a></td>
<td>DF-CCSD cc-pVDZ gradients for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-db3/input.dat">pywrap-db3</a></td>
<td>Test that Python Molecule class processes geometry like psi4 Molecule class.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/frac/input.dat">frac</a></td>
<td>Carbon/UHF Fractionally-Occupied SCF Test Case</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-1/input.dat">omp3-1</a></td>
<td>OMP3 cc-pVDZ energy for the H2O molecule</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2-1/input.dat">mp2-1</a></td>
<td>All-electron MP2 6-31G** geometry optimization of water</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu2-ch2-energy/input.dat">tu2-ch2-energy</a></td>
<td>Sample UHF/6-31G** CH2 computation</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc17/input.dat">cc17</a></td>
<td>Single point energies of multiple excited states with EOM-CCSD</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc22/input.dat">cc22</a></td>
<td>ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> CH2.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc19/input.dat">cc19</a></td>
<td>CCSD/cc-pVDZ dipole polarizability at two frequencies</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc4/input.dat">cc4</a></td>
<td>RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf5/input.dat">scf5</a></td>
<td>Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-fd-freq1/input.dat">psimrcc-fd-freq1</a></td>
<td>Mk-MRCCSD single point. <img class="math" src="_images/math/7d8c06b393462a2619351672ab552bc58ac649f4.png" alt="^3 \Sigma ^-" style="vertical-align: 0px"/> O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt4/input.dat">opt4</a></td>
<td>SCF cc-pVTZ geometry optimzation, with Z-matrix input</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp2-grad2/input.dat">omp2-grad2</a></td>
<td>OMP2 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc26/input.dat">cc26</a></td>
<td>Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fnocc3/input.dat">fnocc3</a></td>
<td>Test FNO-QCISD(T) computation</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-2/input.dat">dfmp2-2</a></td>
<td>Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mom/input.dat">mom</a></td>
<td>Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt6/input.dat">opt6</a></td>
<td>Various constrained energy minimizations of HOOH with cc-pvdz RHF</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft-psivar/input.dat">dft-psivar</a></td>
<td>HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp3-grad2/input.dat">mp3-grad2</a></td>
<td>MP3 cc-pVDZ gradient for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dft3/input.dat">dft3</a></td>
<td>DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-2/input.dat">omp3-2</a></td>
<td>OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt1-fd/input.dat">opt1-fd</a></td>
<td>SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/casscf-sa-sp/input.dat">casscf-sa-sp</a></td>
<td>Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc38/input.dat">cc38</a></td>
<td>RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/dfmp2-grad2/input.dat">dfmp2-grad2</a></td>
<td>DF-MP2 cc-pVDZ gradient for the NO molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc8a/input.dat">cc8a</a></td>
<td>ROHF-CCSD(T) cc-pVDZ frozen-core energy for the <img class="math" src="_images/math/aee47112b49b80283c6e61326a1b254cfa7fc499.png" alt="^2\Sigma^+" style="vertical-align: 0px"/> state of the CN radical, with Cartesian input.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/tu4-h2o-freq/input.dat">tu4-h2o-freq</a></td>
<td>Optimization followed by frequencies H2O HF/cc-pVDZ</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc27/input.dat">cc27</a></td>
<td>Single point gradient of 1-1B2 state of H2O with EOM-CCSD</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cubeprop/input.dat">cubeprop</a></td>
<td>RHF orbitals and density for water.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mp2_5-grad1/input.dat">mp2_5-grad1</a></td>
<td>MP2.5 cc-pVDZ gradient for the H2O molecule.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/omp3-3/input.dat">omp3-3</a></td>
<td>OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/scf3/input.dat">scf3</a></td>
<td>are specified explicitly.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints9/input.dat">mints9</a></td>
<td>A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-ccsd_t-2/input.dat">psimrcc-ccsd_t-2</a></td>
<td>Mk-MRCCSD(T) single point. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc53/input.dat">cc53</a></td>
<td>Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fd-gradient/input.dat">fd-gradient</a></td>
<td>SCF STO-3G finite-difference tests</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/opt2-fd/input.dat">opt2-fd</a></td>
<td>SCF DZ allene geometry optimzation, with Cartesian input</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fd-freq-gradient/input.dat">fd-freq-gradient</a></td>
<td>STO-3G frequencies for H2O by finite-differences of gradients</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mcscf1/input.dat">mcscf1</a></td>
<td>ROHF 6-31G** energy of the <img class="math" src="_images/math/012fe019407b240084c39d969cdbcd6248f2294f.png" alt="^{3}B_1" style="vertical-align: -4px"/> state of CH2, with Z-matrix input. The occupations are specified explicitly.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/min_input/input.dat">min_input</a></td>
<td>This checks that all energy methods can run with a minimal input and set symmetry.</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/psimrcc-ccsd_t-1/input.dat">psimrcc-ccsd_t-1</a></td>
<td>Mk-MRCCSD(T) single point. <img class="math" src="_images/math/88cf62289069db44e1d928ddd5279d3fc2855c58.png" alt="^1A_1" style="vertical-align: -4px"/> CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/cc21/input.dat">cc21</a></td>
<td>ROHF-EOM-CCSD/DZ analytic gradient lowest <img class="math" src="_images/math/57411b4e4620635ae8ccb08b8e179605da69bca0.png" alt="^{2}A_1" style="vertical-align: -4px"/> excited state of H2O+ (B1 excitation)</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/ocepa1/input.dat">ocepa1</a></td>
<td>OCEPA cc-pVDZ energy for the H2O molecule.</td>
</tr>
<tr class="row-even"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/fci-tdm/input.dat">fci-tdm</a></td>
<td>He2+ FCI/cc-pVDZ Transition Dipole Moment</td>
</tr>
<tr class="row-odd"><td><a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/pywrap-checkrun-uhf/input.dat">pywrap-checkrun-uhf</a></td>
<td>This checks that all energy methods can run with a minimal input and set symmetry.</td>
</tr>
</tbody>
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