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<div class="section" id="optimize">
<span id="sec-opt"></span><span id="index-0"></span><h1>Optimize<a class="headerlink" href="#optimize" title="Permalink to this headline">¶</a></h1>
<dl class="function">
<dt id="driver.optimize">
<code class="descname">optimize</code><span class="sig-paren">(</span><em>name</em><span class="optional">[</span>, <em>func</em>, <em>mode</em>, <em>dertype</em>, <em>molecule</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/driver.html#optimize"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#driver.optimize" title="Permalink to this definition">¶</a></dt>
<dd><p>Function to perform a geometry optimization.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Aliases:</th><td class="field-body">opt()</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(<em>float</em>) Total electronic energy of optimized structure in Hartrees.</td>
</tr>
<tr class="field-odd field"><th class="field-name">PSI variables:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="glossary_psivariables.html#psivar-CURRENTENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">CURRENT</span> <span class="pre">ENERGY</span></code></a></li>
</ul>
</td></tr></table>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">Analytic gradients area available for all methods in the table
below. Optimizations with other methods in the energy table proceed
by finite differences.</p>
</div>
<table border="1" class="docutils" id="table-grad-gen">
<colgroup>
<col width="22%" />
<col width="78%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>scf</td>
<td>Hartree–Fock (HF) or density functional theory (DFT) <a class="reference internal" href="scf.html#sec-scf"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>hf</td>
<td>Hartree–Fock (HF) <a class="reference internal" href="scf.html#sec-scf"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>dcft</td>
<td>density cumulant functional theory <a class="reference internal" href="dcft.html#sec-dcft"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>mp2</td>
<td>2nd-order Moller-Plesset perturbation theory (MP2) <a class="reference internal" href="dfmp2.html#sec-dfmp2"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>df-mp2</td>
<td>MP2 with density fitting <a class="reference internal" href="dfmp2.html#sec-dfmp2"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>conv-mp2</td>
<td>conventional MP2 (non-density-fitting) <a class="reference internal" href="occ.html#sec-convocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>mp2.5</td>
<td>MP2.5 <a class="reference internal" href="occ.html#sec-convocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>mp3</td>
<td>third-order MP perturbation theory <a class="reference internal" href="occ.html#sec-convocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>omp2</td>
<td>orbital-optimized second-order MP perturbation theory <a class="reference internal" href="occ.html#sec-occ"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>omp2.5</td>
<td>orbital-optimized MP2.5 <a class="reference internal" href="occ.html#sec-occ"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>omp3</td>
<td>orbital-optimized third-order MP perturbation theory <a class="reference internal" href="occ.html#sec-occ"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>ocepa</td>
<td>orbital-optimized coupled electron pair approximation <a class="reference internal" href="occ.html#sec-occ"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>cepa0</td>
<td>coupled electron pair approximation(0) <a class="reference internal" href="occ.html#sec-convocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>ccsd</td>
<td>coupled cluster singles and doubles (CCSD) <a class="reference internal" href="cc.html#sec-cc"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>ccsd(t)</td>
<td>CCSD with perturbative triples (CCSD(T)) <a class="reference internal" href="cc.html#sec-cc"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>eom-ccsd</td>
<td>equation of motion (EOM) CCSD <a class="reference internal" href="cc.html#sec-eomcc"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>df-ccsd</td>
<td>density-fitted CCSD (DF-CCSD) <a class="reference internal" href="occ.html#sec-dfocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-odd"><td>df-ccd</td>
<td>density-fitted CCD (DF-CCD) <a class="reference internal" href="occ.html#sec-dfocc"><span>[manual]</span></a></td>
</tr>
<tr class="row-even"><td>efp</td>
<td>efp-only optimizations</td>
</tr>
</tbody>
</table>
<table border="1" class="docutils" id="table-opt-dft">
<span id="table-grad-scf"></span><colgroup>
<col width="17%" />
<col width="83%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method DFT <a class="reference internal" href="dft.html#sec-dft"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>b3lyp</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b3lyp-chg</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3lyp-d</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b3lyp-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3lyp-d3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b3lyp-d3bj</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3_x</td>
<td>Becke88 GGA Exchange (B3LYP weighting)</td>
</tr>
<tr class="row-odd"><td>b88_x</td>
<td>Becke88 GGA Exchange</td>
</tr>
<tr class="row-even"><td>b97-0</td>
<td>B97-0 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b97-1</td>
<td>B97-1 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>b97-2</td>
<td>B97-2 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b97-d</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b97-d3</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b97-d3bj</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>blyp-d</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>blyp-d3</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp-d3bj</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>bp86-d</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>bp86-d3</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86-d3bj</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>ft97</td>
<td>FT97 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>ft97b_x</td>
<td>Filitov and Theil 1997 Exchange</td>
</tr>
<tr class="row-even"><td>ft97_c</td>
<td>FT97 Correlation (Involves Ei functions)</td>
</tr>
<tr class="row-odd"><td>hcth</td>
<td>HCTH Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>hcth120</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>hcth120-d3</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>hcth120-d3bj</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>hcth147</td>
<td>HCTH147 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>hcth407</td>
<td>HCTH407 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>hf+d</td>
<td>w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>lyp_c</td>
<td>LYP Correlation</td>
</tr>
<tr class="row-odd"><td>m05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-even"><td>m05-2x</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-odd"><td>m05-2x-d3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>m05-d3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>p86_c</td>
<td>P86 Correlation (PZ81 LSDA + P86 GGA)</td>
</tr>
<tr class="row-even"><td>pbe</td>
<td>PBE GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>pbe-d</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe-d1</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe-d3</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe-d3bj</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe0</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>pbe0-d</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe0-d3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe0-d3bj</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbea_c</td>
<td>New Implementation of PBEC in wPBEc-sr.</td>
</tr>
<tr class="row-even"><td>pbesol_x</td>
<td>PBEsol GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-odd"><td>pbe_c</td>
<td>PBE Correlation</td>
</tr>
<tr class="row-even"><td>pbe_x</td>
<td>PBE GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-odd"><td>pw91</td>
<td>PW91 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>pw91_c</td>
<td>PW91 Correlation</td>
</tr>
<tr class="row-odd"><td>pw91_x</td>
<td>PW91 Parameterized GGA Exchange</td>
</tr>
<tr class="row-even"><td>pw92a_c</td>
<td>New Implementation of PW92C in wPBEc-sr.</td>
</tr>
<tr class="row-odd"><td>pw92_c</td>
<td> </td>
</tr>
<tr class="row-even"><td>pz81_c</td>
<td>PZ81 Correlation</td>
</tr>
<tr class="row-odd"><td>rpbe_x</td>
<td>RPBE GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-even"><td>sogga</td>
<td>Second Order GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>sogga_x</td>
<td>Second Order GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-even"><td>svwn</td>
<td>SVWN3 (RPA) LSDA Functional</td>
</tr>
<tr class="row-odd"><td>s_x</td>
<td>Slater LSDA Exchange</td>
</tr>
<tr class="row-even"><td>vwn3rpa_c</td>
<td>VWN3 (RPA) LSDA Correlation</td>
</tr>
<tr class="row-odd"><td>vwn3_c</td>
<td>VWN3 LSDA Correlation</td>
</tr>
<tr class="row-even"><td>vwn5rpa_c</td>
<td>VWN5 (RPA) LSDA Correlation</td>
</tr>
<tr class="row-odd"><td>vwn5_c</td>
<td>VWN5 LSDA Correlation</td>
</tr>
<tr class="row-even"><td>dldf</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-odd"><td>dldf+d</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>dldf+d09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
</tbody>
</table>
<blockquote id="table-grad-cfour">
<div><table border="1" class="docutils">
<colgroup>
<col width="22%" />
<col width="78%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method in Stanton and Gauss’s CFOUR program <a class="reference internal" href="cfour.html#sec-cfour"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>c4-scf</td>
<td>Hartree–Fock (HF)</td>
</tr>
<tr class="row-odd"><td>c4-mp2</td>
<td>2nd-order Moller-Plesset perturbation theory (non-density-fitting) (MP2)</td>
</tr>
<tr class="row-even"><td>c4-mp3</td>
<td>3rd-order Moller-Plesset perturbation theory (MP3)</td>
</tr>
<tr class="row-odd"><td>c4-mp4(sdq)</td>
<td>4th-order MP perturbation theory (MP4) less triples</td>
</tr>
<tr class="row-even"><td>c4-mp4</td>
<td>full MP4</td>
</tr>
<tr class="row-odd"><td>c4-cc2</td>
<td>approximate coupled cluster singles and doubles (CC2)</td>
</tr>
<tr class="row-even"><td>c4-ccsd</td>
<td>coupled cluster singles and doubles (CCSD)</td>
</tr>
<tr class="row-odd"><td>c4-cc3</td>
<td>approximate CC singles, doubles, and triples (CC3)</td>
</tr>
<tr class="row-even"><td>c4-ccsd(t)</td>
<td>CCSD with perturbative triples (CCSD(T))</td>
</tr>
<tr class="row-odd"><td>c4-ccsdt</td>
<td>coupled cluster singles, doubles, and triples (CCSDT)</td>
</tr>
<tr class="row-even"><td>cfour</td>
<td><strong>expert</strong> full control over cfour program</td>
</tr>
</tbody>
</table>
</div></blockquote>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Optimizations where the molecule is specified in Z-matrix format
with dummy atoms will result in the geometry being converted to a Cartesian representation.</p>
</div>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
<li><strong>name</strong> (<em>string</em>) – <p><code class="docutils literal"><span class="pre">'scf'</span></code> || <code class="docutils literal"><span class="pre">'df-mp2'</span></code> || <code class="docutils literal"><span class="pre">'ci5'</span></code> || etc.</p>
<p>First argument, usually unlabeled. Indicates the computational method
to be applied to the database. May be any valid argument to
<a class="reference internal" href="energy.html#driver.energy" title="driver.energy"><code class="xref py py-func docutils literal"><span class="pre">energy()</span></code></a>.</p>
</li>
<li><strong>func</strong> (<a class="reference internal" href="notes_py.html#op-py-function"><span>function</span></a>) – <p><img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">gradient</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/> || <code class="docutils literal"><span class="pre">energy</span></code> || <code class="docutils literal"><span class="pre">cbs</span></code></p>
<p>Indicates the type of calculation to be performed on the molecule.
The default dertype accesses <code class="docutils literal"><span class="pre">'gradient'</span></code> or <code class="docutils literal"><span class="pre">'energy'</span></code>, while
<code class="docutils literal"><span class="pre">'cbs'</span></code> performs a multistage finite difference calculation.
If a nested series of python functions is intended (see <a class="reference internal" href="intercalls.html#sec-intercalls"><span>Function Intercalls</span></a>),
use keyword <code class="docutils literal"><span class="pre">opt_func</span></code> instead of <code class="docutils literal"><span class="pre">func</span></code>.</p>
</li>
<li><strong>mode</strong> (<em>string</em>) – <p><img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">'continuous'</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/> || <code class="docutils literal"><span class="pre">'sow'</span></code> || <code class="docutils literal"><span class="pre">'reap'</span></code></p>
<p>For a finite difference of energies optimization, indicates whether
the calculations required to complete the
optimization are to be run in one file (<code class="docutils literal"><span class="pre">'continuous'</span></code>) or are to be
farmed out in an embarrassingly parallel fashion
(<code class="docutils literal"><span class="pre">'sow'</span></code>/<code class="docutils literal"><span class="pre">'reap'</span></code>). For the latter, run an initial job with
<code class="docutils literal"><span class="pre">'sow'</span></code> and follow instructions in its output file.</p>
</li>
<li><strong>dertype</strong> (<a class="reference internal" href="notes_py.html#op-py-dertype"><span>dertype</span></a>) – <p><code class="docutils literal"><span class="pre">'gradient'</span></code> || <code class="docutils literal"><span class="pre">'energy'</span></code></p>
<p>Indicates whether analytic (if available) or finite difference
optimization is to be performed.</p>
</li>
<li><strong>molecule</strong> (<a class="reference internal" href="notes_py.html#op-py-molecule"><span>molecule</span></a>) – <p><code class="docutils literal"><span class="pre">h2o</span></code> || etc.</p>
<p>The target molecule, if not the last molecule defined.</p>
</li>
</ul>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Examples:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [1] Analytic scf optimization</span>
<span class="gp">>>> </span><span class="n">optimize</span><span class="p">(</span><span class="s">'scf'</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [2] Finite difference mp5 optimization</span>
<span class="gp">>>> </span><span class="n">opt</span><span class="p">(</span><span class="s">'mp5'</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [3] Forced finite difference ccsd optimization</span>
<span class="gp">>>> </span><span class="n">optimize</span><span class="p">(</span><span class="s">'ccsd'</span><span class="p">,</span> <span class="n">dertype</span><span class="o">=</span><span class="mi">1</span><span class="p">)</span>
</pre></div>
</div>
</dd></dl>
<p>For further discussion of geometry optimization, see
Sec. <a class="reference internal" href="optking.html#sec-optking"><span>Geometry Optimization</span></a>.</p>
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