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<h1>CheMPS2 documentation<a class="headerlink" href="#chemps2-documentation" title="Permalink to this headline">¶</a></h1>
<p>CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.</p>
<p>For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.</p>
<p>When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.</p>
<p>CheMPS2 is designed for high-performance computers, with a hybrid parallelization for mixed distributed and shared memory architectures, realized with MPI and OpenMP.</p>
<p>CheMPS2 is distributed under the GNU General Public License version 2, and can be downloaded from <a class="reference external" href="https://github.com/sebwouters/chemps2">https://github.com/sebwouters/chemps2</a>.</p>
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<h2>Contents<a class="headerlink" href="#contents" title="Permalink to this headline">¶</a></h2>
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<ul>
<li class="toctree-l1"><a class="reference internal" href="sourcecode.html">1. Installation</a><ul>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#dependencies">1.1. Dependencies</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#download">1.2. Download</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#build-the-chemps2-library-and-binary">1.3. Build the chemps2 library and binary</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#test-libchemps2">1.4. Test libchemps2</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#test-the-chemps2-binary">1.5. Test the chemps2 binary</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#build-pychemps2">1.6. Build PyCheMPS2</a></li>
<li class="toctree-l2"><a class="reference internal" href="sourcecode.html#test-pychemps2">1.7. Test PyCheMPS2</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="publications.html">2. Publications</a></li>
<li class="toctree-l1"><a class="reference internal" href="method.html">3. DMRG algorithm</a></li>
<li class="toctree-l1"><a class="reference internal" href="symmetry.html">4. Symmetries</a></li>
<li class="toctree-l1"><a class="reference internal" href="matrixelements.html">5. <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code></a><ul>
<li class="toctree-l2"><a class="reference internal" href="matrixelements.html#psi4-fcidump-plugin">5.1. psi4 <code class="docutils literal"><span class="pre">fcidump</span></code> plugin</a></li>
<li class="toctree-l2"><a class="reference internal" href="matrixelements.html#psi4-savehdf-plugin">5.2. psi4 <code class="docutils literal"><span class="pre">savehdf</span></code> plugin</a></li>
<li class="toctree-l2"><a class="reference internal" href="matrixelements.html#custom-matrix-elements">5.3. Custom matrix elements</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="inoutput.html">6. DMRG calculations</a><ul>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#chemps2-problem">6.1. <code class="docutils literal"><span class="pre">CheMPS2::Problem</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#chemps2-convergencescheme">6.2. <code class="docutils literal"><span class="pre">CheMPS2::ConvergenceScheme</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#chemps2-dmrg">6.3. <code class="docutils literal"><span class="pre">CheMPS2::DMRG</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#excited-states">6.4. Excited states</a></li>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#extrapolation">6.5. Extrapolation</a></li>
<li class="toctree-l2"><a class="reference internal" href="inoutput.html#orbital-choice-and-ordering">6.6. Orbital choice and ordering</a></li>
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<li class="toctree-l1"><a class="reference internal" href="resources.html">7. Typical resource requirements</a><ul>
<li class="toctree-l2"><a class="reference internal" href="resources.html#scaling-with-system-size">7.1. Scaling with system size</a></li>
<li class="toctree-l2"><a class="reference internal" href="resources.html#n2-cc-pvdz">7.2. N2/cc-pVDZ</a></li>
<li class="toctree-l2"><a class="reference internal" href="resources.html#h2o-roos-ano-dz">7.3. H2O/Roos’ ANO DZ</a></li>
<li class="toctree-l2"><a class="reference internal" href="resources.html#hybrid-parallelization">7.4. Hybrid parallelization</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dmrgscf.html">8. DMRG-SCF</a><ul>
<li class="toctree-l2"><a class="reference internal" href="dmrgscf.html#augmented-hessian-newton-raphson">8.1. Augmented Hessian Newton-Raphson</a></li>
<li class="toctree-l2"><a class="reference internal" href="dmrgscf.html#diis">8.2. DIIS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dmrgscfcalcs.html">9. DMRG-SCF calculations</a><ul>
<li class="toctree-l2"><a class="reference internal" href="dmrgscfcalcs.html#chemps2-dmrgscfoptions">9.1. <code class="docutils literal"><span class="pre">CheMPS2::DMRGSCFoptions</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="dmrgscfcalcs.html#chemps2-casscf">9.2. <code class="docutils literal"><span class="pre">CheMPS2::CASSCF</span></code></a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="caspt2.html">10. Internally contracted CASPT2</a><ul>
<li class="toctree-l2"><a class="reference internal" href="caspt2.html#the-required-4-rdm-elements">10.1. The required 4-RDM elements</a></li>
<li class="toctree-l2"><a class="reference internal" href="caspt2.html#cas-perturbation-theory">10.2. CAS perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="caspt2.html#caspt2-calculations">10.3. CASPT2 calculations</a></li>
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<li class="toctree-l1"><a class="reference internal" href="interfaces.html">11. Interfaces to psi4 and pyscf</a><ul>
<li class="toctree-l2"><a class="reference internal" href="interfaces.html#psi4-dmrg-plugin">11.1. psi4 <code class="docutils literal"><span class="pre">dmrg</span></code> plugin</a></li>
<li class="toctree-l2"><a class="reference internal" href="interfaces.html#id7">11.2. pyscf</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="handson.html">12. DMRG workshop (12-jul-2016): hands-on session</a><ul>
<li class="toctree-l2"><a class="reference internal" href="handson.html#introduction">12.1. Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#ugent-hpc">12.2. UGent HPC</a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#fcidump-and-molden">12.3. <code class="docutils literal"><span class="pre">FCIDUMP</span></code> and <code class="docutils literal"><span class="pre">MOLDEN</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#basis-choice">12.4. Basis choice</a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#dmrg-scf">12.5. DMRG-SCF</a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#dmrg-caspt2">12.6. DMRG-CASPT2</a></li>
<li class="toctree-l2"><a class="reference internal" href="handson.html#solutions">12.7. Solutions</a></li>
</ul>
</li>
</ul>
</div>
<p>For more elaborate information on CheMPS2, please consult the <a class="reference internal" href="publications.html#label-publications"><span class="std std-ref">publications</span></a>, <a class="reference external" href="https://www.youtube.com/watch?v=U96atV5Akx4">workshop video</a>, and the <a class="reference external" href="http://sebwouters.github.io/CheMPS2/doxygen/index.html">doxygen html output</a>.</p>
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