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<span class="target" id="index-0"></span><span class="target" id="index-1"></span><div class="section" id="interfaces-to-psi4-and-pyscf">
<span id="index-2"></span><h1>11. Interfaces to psi4 and pyscf<a class="headerlink" href="#interfaces-to-psi4-and-pyscf" title="Permalink to this headline">¶</a></h1>
<p>CheMPS2 is currently interfaced with two ab initio quantum chemistry packages:</p>
<ol class="arabic simple">
<li>The <code class="docutils literal"><span class="pre">dmrg</span></code> plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a> allows to perform DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations with CheMPS2. Since April 2015, CheMPS2 is also an integral part of psi4.</li>
<li>There are also DMRG-CI and DMRG-SCF interfaces between <a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> and CheMPS2.</li>
</ol>
<div class="section" id="psi4-dmrg-plugin">
<h2>11.1. psi4 <code class="docutils literal"><span class="pre">dmrg</span></code> plugin<a class="headerlink" href="#psi4-dmrg-plugin" title="Permalink to this headline">¶</a></h2>
<p>DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations can be performed directly with <a class="reference external" href="http://www.psicode.org/">psi4</a>. The plugin has been tested on <a class="reference external" href="https://github.com/psi4/psi4/releases/tag/0.5">psi4-0.5</a> (released February 17, 2016).</p>
<p>Note that as of late June 2016, DMRG keywords in <a class="reference external" href="http://www.psicode.org/">psi4</a> have been realigned to those of the chemps2 executable. A <a class="reference external" href="https://github.com/psi4/psi4/issues/150#issuecomment-228951911">translation table</a> is available.</p>
<p>To perform DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations, build <a class="reference external" href="http://www.psicode.org/">psi4</a> or use the conda binary, and then run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins
$ psi4 --new-plugin dmrg
$ <span class="nb">cd</span> dmrg
</pre></div>
</div>
<p>Now, replace the file <code class="docutils literal"><span class="pre">dmrg.cc</span></code> with <code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/psi4plugins/dmrg.cc</span></code>. To compile the plugin, the Makefile should be adjusted. Change the line</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span><span class="k">$(</span>CXX<span class="k">)</span> <span class="k">$(</span>LDFLAGS<span class="k">)</span> -o <span class="nv">$@</span> $^ <span class="k">$(</span>CXXDEFS<span class="k">)</span>
</pre></div>
</div>
<p>to</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span><span class="k">$(</span>CXX<span class="k">)</span> <span class="k">$(</span>LDFLAGS<span class="k">)</span> -o <span class="nv">$@</span> $^ <span class="k">$(</span>CXXDEFS<span class="k">)</span> -lchemps2
</pre></div>
</div>
<p>Remember to add the library and include paths to the Makefile as well, if <code class="docutils literal"><span class="pre">libchemps2</span></code> is not installed in a standard location. For debian/sid, the HDF5 headers are located in the folder <code class="docutils literal"><span class="pre">/usr/include/hdf5/serial</span></code>. It might be necessary to add it to the <code class="docutils literal"><span class="pre">INCLUDES</span></code> variable in the Makefile.
To compile the plugin, run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ make
</pre></div>
</div>
<p>An example input file to perform a DMRG-CI calculation with the <code class="docutils literal"><span class="pre">dmrg</span></code> plugin:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">molecule</span> <span class="n">H2O</span> <span class="p">{</span>
<span class="mi">0</span> <span class="mi">1</span>
<span class="n">O</span> <span class="mf">0.000000000</span> <span class="mf">0.00</span> <span class="mf">0.000000000</span>
<span class="n">H</span> <span class="mf">0.790689766</span> <span class="mf">0.00</span> <span class="mf">0.612217330</span>
<span class="n">H</span> <span class="o">-</span><span class="mf">0.790689766</span> <span class="mf">0.00</span> <span class="mf">0.612217330</span>
<span class="n">units</span> <span class="n">angstrom</span>
<span class="p">}</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="s1">'./..'</span><span class="p">)</span>
<span class="kn">import</span> <span class="nn">dmrg</span>
<span class="nb">set</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="nb">set</span> <span class="n">reference</span> <span class="n">rhf</span>
<span class="nb">set</span> <span class="n">scf_type</span> <span class="n">PK</span>
<span class="nb">set</span> <span class="n">e_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">13</span>
<span class="nb">set</span> <span class="n">d_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">13</span>
<span class="nb">set</span> <span class="n">ints_tolerance</span> <span class="mf">0.0</span>
<span class="nb">set</span> <span class="n">dmrg_irrep</span> <span class="mi">0</span>
<span class="nb">set</span> <span class="n">dmrg_multiplicity</span> <span class="mi">1</span>
<span class="nb">set</span> <span class="n">restricted_docc</span> <span class="p">[</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">active</span> <span class="p">[</span> <span class="mi">5</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">4</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_states</span> <span class="p">[</span> <span class="mi">200</span><span class="p">,</span> <span class="mi">500</span><span class="p">,</span> <span class="mi">1000</span><span class="p">,</span> <span class="mi">1000</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_energy_conv</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">8</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">8</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">8</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">8</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_max_sweeps</span> <span class="p">[</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">100</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_noise_prefac</span> <span class="p">[</span> <span class="mf">0.03</span><span class="p">,</span> <span class="mf">0.03</span><span class="p">,</span> <span class="mf">0.03</span><span class="p">,</span> <span class="mf">0.0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_dvdson_rtol</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">9</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_print_corr</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_mp2_write</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_scf_max_iter</span> <span class="mi">1</span>
<span class="nb">set</span> <span class="n">dmrg_molden_write</span> <span class="n">true</span> <span class="c1"># DMRG-CI pseudocanonical orbitals</span>
<span class="nb">set</span> <span class="n">dmrg_opdm_ao_print</span> <span class="n">true</span> <span class="c1"># DMRG-CI density in the AO basis</span>
<span class="n">energy</span><span class="p">(</span><span class="s1">'dmrg'</span><span class="p">)</span>
</pre></div>
</div>
<p>Note that the option <code class="docutils literal"><span class="pre">dmrg_max_iter</span></code> has been set to <code class="docutils literal"><span class="pre">1</span></code>, so that only one active space calculation is performed. This file (<code class="docutils literal"><span class="pre">H2O.dmrgci.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins/dmrg</span></code>. The DMRG-CI calculation can then be started with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins/dmrg
$ psi4 H2O.dmrgci.in H2O.dmrgci.out
</pre></div>
</div>
<p>An example input file to perform a DMRG-SCF calculation with the <code class="docutils literal"><span class="pre">dmrg</span></code> plugin:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">molecule</span> <span class="n">O2</span> <span class="p">{</span>
<span class="n">O</span> <span class="mf">0.0</span> <span class="mf">0.0</span> <span class="mf">0.0</span>
<span class="n">O</span> <span class="mf">0.0</span> <span class="mf">0.0</span> <span class="mf">3.0</span>
<span class="n">units</span> <span class="n">au</span>
<span class="p">}</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="s1">'./..'</span><span class="p">)</span>
<span class="kn">import</span> <span class="nn">dmrg</span>
<span class="nb">set</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="nb">set</span> <span class="n">reference</span> <span class="n">rhf</span>
<span class="nb">set</span> <span class="n">scf_type</span> <span class="n">PK</span>
<span class="nb">set</span> <span class="n">dmrg_irrep</span> <span class="mi">0</span>
<span class="nb">set</span> <span class="n">dmrg_multiplicity</span> <span class="mi">1</span>
<span class="nb">set</span> <span class="n">restricted_docc</span> <span class="p">[</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">active</span> <span class="p">[</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_states</span> <span class="p">[</span> <span class="mi">500</span><span class="p">,</span> <span class="mi">1000</span><span class="p">,</span> <span class="mi">1000</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_energy_conv</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_max_sweeps</span> <span class="p">[</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">10</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_noise_prefac</span> <span class="p">[</span> <span class="mf">0.05</span><span class="p">,</span> <span class="mf">0.05</span><span class="p">,</span> <span class="mf">0.0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_dvdson_rtol</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">9</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_print_corr</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_mps_write</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_scf_grad_thr</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">6</span>
<span class="nb">set</span> <span class="n">dmrg_unitary_write</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_diis</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_scf_diis_thr</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">2</span>
<span class="nb">set</span> <span class="n">dmrg_diis_write</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_scf_max_iter</span> <span class="mi">100</span>
<span class="nb">set</span> <span class="n">dmrg_excitation</span> <span class="mi">1</span> <span class="c1"># First excited state</span>
<span class="nb">set</span> <span class="n">dmrg_scf_state_avg</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_scf_active_space</span> <span class="n">NO</span> <span class="c1"># INPUT; NO; LOC</span>
<span class="nb">set</span> <span class="n">dmrg_local_init</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_molden_write</span> <span class="n">true</span> <span class="c1"># Converged DMRG-SCF pseudocanonical orbitals</span>
<span class="nb">set</span> <span class="n">dmrg_opdm_ao_print</span> <span class="n">true</span> <span class="c1"># Converged DMRG-SCF density in the AO basis</span>
<span class="n">energy</span><span class="p">(</span><span class="s1">'dmrg'</span><span class="p">)</span>
</pre></div>
</div>
<p>This file (<code class="docutils literal"><span class="pre">O2.dmrgscf.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins/dmrg</span></code>. The DMRG-SCF calculation can then be started with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins/dmrg
$ psi4 O2.dmrgscf.in O2.dmrgscf.out
</pre></div>
</div>
<p>An example input file to perform a DMRG-CASPT2 calculation with the <code class="docutils literal"><span class="pre">dmrg</span></code> plugin:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">molecule</span> <span class="n">N2</span> <span class="p">{</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">2.1180</span>
<span class="n">units</span> <span class="n">au</span>
<span class="p">}</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="s1">'./..'</span><span class="p">)</span>
<span class="kn">import</span> <span class="nn">dmrg</span>
<span class="nb">set</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="nb">set</span> <span class="n">reference</span> <span class="n">rhf</span>
<span class="nb">set</span> <span class="n">scf_type</span> <span class="n">PK</span>
<span class="nb">set</span> <span class="n">e_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">d_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">dmrg_irrep</span> <span class="mi">0</span>
<span class="nb">set</span> <span class="n">dmrg_multiplicity</span> <span class="mi">1</span>
<span class="nb">set</span> <span class="n">restricted_docc</span> <span class="p">[</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">active</span> <span class="p">[</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">0</span> <span class="p">,</span> <span class="mi">2</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">,</span> <span class="mi">1</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_states</span> <span class="p">[</span> <span class="mi">500</span><span class="p">,</span> <span class="mi">1000</span><span class="p">,</span> <span class="mi">1000</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_energy_conv</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">10</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_max_sweeps</span> <span class="p">[</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">5</span><span class="p">,</span> <span class="mi">10</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_noise_prefac</span> <span class="p">[</span> <span class="mf">0.05</span><span class="p">,</span> <span class="mf">0.05</span><span class="p">,</span> <span class="mf">0.0</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_sweep_dvdson_rtol</span> <span class="p">[</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">9</span> <span class="p">]</span>
<span class="nb">set</span> <span class="n">dmrg_print_corr</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_mps_write</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_scf_grad_thr</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">6</span>
<span class="nb">set</span> <span class="n">dmrg_unitary_write</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_diis</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_scf_diis_thr</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">2</span>
<span class="nb">set</span> <span class="n">dmrg_diis_write</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_scf_max_iter</span> <span class="mi">100</span>
<span class="nb">set</span> <span class="n">dmrg_excitation</span> <span class="mi">0</span> <span class="c1"># Ground state</span>
<span class="nb">set</span> <span class="n">dmrg_scf_state_avg</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_scf_active_space</span> <span class="n">INPUT</span> <span class="c1"># INPUT; NO; LOC</span>
<span class="nb">set</span> <span class="n">dmrg_local_init</span> <span class="n">false</span>
<span class="nb">set</span> <span class="n">dmrg_molden_write</span> <span class="n">false</span> <span class="c1"># Converged DMRG-SCF pseudocanonical orbitals</span>
<span class="nb">set</span> <span class="n">dmrg_opdm_ao_print</span> <span class="n">true</span> <span class="c1"># Converged DMRG-SCF density in the AO basis</span>
<span class="nb">set</span> <span class="n">dmrg_caspt2_calc</span> <span class="n">true</span>
<span class="nb">set</span> <span class="n">dmrg_caspt2_orbs</span> <span class="n">ACTIVE</span>
<span class="nb">set</span> <span class="n">dmrg_caspt2_ipea</span> <span class="mf">0.00</span>
<span class="nb">set</span> <span class="n">dmrg_caspt2_imag_shift</span> <span class="mf">0.00</span>
<span class="n">energy</span><span class="p">(</span><span class="s1">'dmrg'</span><span class="p">)</span>
</pre></div>
</div>
<p>This file (<code class="docutils literal"><span class="pre">N2.caspt2.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins/dmrg</span></code>. The DMRG-CASPT2 calculation can then be started with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins/dmrg
$ psi4 N2.caspt2.in N2.caspt2.out
</pre></div>
</div>
<p>Since April 2015, CheMPS2 is also an integral part of <a class="reference external" href="http://www.psicode.org/">psi4</a>. Please consult <a class="reference external" href="http://www.psicode.org/">psi4</a>‘s documentation on how to run DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations with <a class="reference external" href="http://www.psicode.org/">psi4</a>.</p>
</div>
<div class="section" id="id7">
<h2>11.2. pyscf<a class="headerlink" href="#id7" title="Permalink to this headline">¶</a></h2>
<p><a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> is a new quantum chemistry package, in which all layers are written or interfaced in python. In the future, the package will be able to perform DMRG-CI and DMRG-SCF calculations using PyCheMPS2: <a class="reference external" href="https://github.com/sunqm/pyscf/blob/master/future/dmrgscf/chemps2.py">chemps2.py</a>.</p>
<p>Examples of how to extract MO integrals from <a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> to perform DMRG-CI calculations with PyCheMPS2 can be found in:</p>
<ol class="arabic simple">
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example2.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example3.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/dmrgci.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/call_chemps2.py</span></code></li>
</ol>
<p>Please remember to append the correct pyscf and PyCheMPS2 directories to <code class="docutils literal"><span class="pre">sys.path</span></code> at the top of these files.</p>
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<h3><a href="index.html">Table Of Contents</a></h3>
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<li><a class="reference internal" href="#">11. Interfaces to psi4 and pyscf</a><ul>
<li><a class="reference internal" href="#psi4-dmrg-plugin">11.1. psi4 <code class="docutils literal"><span class="pre">dmrg</span></code> plugin</a></li>
<li><a class="reference internal" href="#id7">11.2. pyscf</a></li>
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