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<div class="section" id="complete-active-space-self-consistent-field-casscf">
<span id="casscf"></span><h1>Complete active space self-consistent field (CASSCF)<a class="headerlink" href="#complete-active-space-self-consistent-field-casscf" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>CASSCF simultaneously optimizes the orbital coefficients and the CI coefficients of all the possible determinants generated from the active space.
The state-averaging scheme can be used for calculating excited states. When reference wavefunctions are given as a input to a CASSCF calculation,
a Hartree–Fock calculation is performed by default prior to CASSCF. For the Hartree–Fock options, see the SCF section.</p>
<p>A two-step second-order algorithm is implemented in BAGEL. At each macroiteration,
the CI coefficient is optimized by FCI calculations and the orbitals are updated. Microiterations are used for iteratively solving augmented Hessian problems for orbital updates.</p>
<p>The CASSCF algorithm in BAGEL is very robust. If it fails to converge, it is highly likely that your active space is wrong, or your guess orbitals are wrong.</p>
<p>Title: <code class="docutils literal notranslate"><span class="pre">casscf</span></code></p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nstate</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of states included in the state averaging.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 1.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nact</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of active orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nclosed</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of closed orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> Number of electrons / 2.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">active</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Specify active orbitals. Note that the orbital index starts from 1.</div>
<div class="line"><strong>Datatype:</strong> vector<int></div>
<div class="line"><strong>Default:</strong> Nact / 2 orbitals lower and higher from the valence orbital.</div>
<div class="line"><strong>Example:</strong></div>
<div class="line-block">
<div class="line">[36, 37, 39] : include 36th, 37th, and 39th orbitals.</div>
</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">charge</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Molecular charge.</div>
<div class="line"><strong>Datatype</strong>: int</div>
<div class="line"><strong>Default</strong>: 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nspin</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> The number associated with the spin states: 0 for singlet, 1 for doublet, 2 for triplet, etc.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">algorithm</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Orbital optimization algorithm.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">second</span></code>: second-order algorithm.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">noopt</span></code>: no orbital optimization.</div>
</div>
<div class="line"><strong>Default:</strong> <code class="docutils literal notranslate"><span class="pre">second</span></code></div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">fci_algorithm</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> FCI algorithm employed in each macroiteration.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">knowles</span></code>, <code class="docutils literal notranslate"><span class="pre">handy</span></code>, <code class="docutils literal notranslate"><span class="pre">kh</span></code>: Knowles–Handy Algorithm.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">harrison</span></code>, <code class="docutils literal notranslate"><span class="pre">zarrabian</span></code>, <code class="docutils literal notranslate"><span class="pre">hz</span></code>: Harrison–Zarrabian Algorithm.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">parallel</span></code>, <code class="docutils literal notranslate"><span class="pre">dist</span></code>: Parallel FCI algorithm.</div>
</div>
<div class="line"><strong>Default:</strong> <code class="docutils literal notranslate"><span class="pre">parallel</span></code> (when the number of active orbital is larger than 9 and number of process is larger than 8), <code class="docutils literal notranslate"><span class="pre">knowles</span></code> (otherwise)</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Convergence threshold in macroiteration.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 1.0e-8.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh_micro</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Convergence threshold in microiteration.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 5.0e-6.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">conv_ignore</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> If set to “true,” BAGEL will continue running even if the maximum iterations is reached without convergence. Normally an error is thrown and the program terminates.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">restart_cas</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> If set to “true”, after each macroiteration the orbitals will be written to a binary archive with filename “casscf_<iter>.archive”.
They can be read back in using the “load_ref” module.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">natocc</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: If set to “true,” occupation numbers of natural orbitals within the active space will be printed to casscf.log after each macroiteration.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">canonical</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: If set to “true,” optimized orbitals will be transformed to semi-canonical orbitals.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of macroiteration.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 50.</div>
<div class="line"><strong>Recommendation:</strong> Increase if convergence is not obtained.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter_micro</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of microiteration.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 100.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter_fci</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Maximum number of iterations in CI coefficient optimization</div>
<div class="line"><strong>Datatype</strong>: int</div>
<div class="line"><strong>Default</strong>: copied from <code class="docutils literal notranslate"><span class="pre">maxiter</span></code></div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<p>Two-state CASSCF calculation of benzene. The active space of (6e,6o), which comprises three <span class="math notranslate nohighlight">\(\pi\)</span> and three <span class="math notranslate nohighlight">\(\pi^*\)</span> orbitals, is used.</p>
<div class="section" id="sample-input">
<h3>Sample input<a class="headerlink" href="#sample-input" title="Permalink to this headline">¶</a></h3>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"molecule"</span><span class="p">,</span>
<span class="s2">"basis"</span> <span class="o">:</span> <span class="s2">"svp"</span><span class="p">,</span>
<span class="s2">"df_basis"</span> <span class="o">:</span> <span class="s2">"svp-jkfit"</span><span class="p">,</span>
<span class="s2">"geometry"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.079002</span><span class="p">,</span> <span class="mf">2.543870</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.557470</span><span class="p">,</span> <span class="mf">2.543870</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.875630</span><span class="p">,</span> <span class="mf">4.826190</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.557250</span><span class="p">,</span> <span class="mf">7.109950</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.002266</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.078588</span><span class="p">,</span> <span class="mf">7.109800</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.003171</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.396870</span><span class="p">,</span> <span class="mf">4.826620</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.001289</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.117900</span><span class="p">,</span> <span class="mf">0.744245</span><span class="p">,</span> <span class="mf">0.000850</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.595900</span><span class="p">,</span> <span class="mf">0.743875</span><span class="p">,</span> <span class="mf">0.002485</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">5.953730</span><span class="p">,</span> <span class="mf">4.826340</span><span class="p">,</span> <span class="mf">0.001198</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.596980</span><span class="p">,</span> <span class="mf">8.909240</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.002377</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.118170</span><span class="p">,</span> <span class="mf">8.909350</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.004972</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">3.474820</span><span class="p">,</span> <span class="mf">4.826960</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.001629</span> <span class="p">]</span> <span class="p">}</span>
<span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"hf"</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"casscf"</span><span class="p">,</span>
<span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">6</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">18</span><span class="p">,</span>
<span class="s2">"active"</span> <span class="o">:</span> <span class="p">[</span><span class="mi">17</span><span class="p">,</span> <span class="mi">20</span><span class="p">,</span> <span class="mi">21</span><span class="p">,</span> <span class="mi">22</span><span class="p">,</span> <span class="mi">23</span><span class="p">,</span> <span class="mi">30</span><span class="p">]</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
<p>the out of which is shown below. Note that the specified active orbitals are printed in the output.</p>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="o">---------------------------</span>
<span class="nx">CASSCF</span> <span class="nx">calculation</span>
<span class="o">---------------------------</span>
<span class="o">====</span> <span class="nx">Active</span> <span class="nx">orbitals</span> <span class="o">:</span> <span class="o">=====</span>
<span class="nx">Orbital</span> <span class="mi">17</span>
<span class="nx">Orbital</span> <span class="mi">20</span>
<span class="nx">Orbital</span> <span class="mi">21</span>
<span class="nx">Orbital</span> <span class="mi">22</span>
<span class="nx">Orbital</span> <span class="mi">23</span>
<span class="nx">Orbital</span> <span class="mi">30</span>
<span class="o">============================</span>
<span class="o">*</span> <span class="nx">nstate</span> <span class="o">:</span> <span class="mi">2</span>
<span class="o">*</span> <span class="nx">nclosed</span> <span class="o">:</span> <span class="mi">18</span>
<span class="o">*</span> <span class="nx">nact</span> <span class="o">:</span> <span class="mi">6</span>
<span class="o">*</span> <span class="nx">nvirt</span> <span class="o">:</span> <span class="mi">90</span>
<span class="o">===</span> <span class="nx">CASSCF</span> <span class="nx">iteration</span> <span class="p">(</span><span class="nx">svp</span><span class="p">)</span> <span class="o">===</span>
<span class="o">*</span> <span class="nx">Using</span> <span class="nx">the</span> <span class="nx">second</span><span class="o">-</span><span class="nx">order</span> <span class="nx">algorithm</span>
<span class="mi">0</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.58939332</span> <span class="mf">3.18e-03</span> <span class="mf">0.06</span>
<span class="mi">0</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.39960500</span> <span class="mf">0.00e+00</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">9.89e-02</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.06e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.40e-01</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.13e-02</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.21e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.56e-01</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.72e-03</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.23e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.48e-01</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.64e-04</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.23e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.49e-01</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.09e-05</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.23e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.49e-01</span> <span class="mf">0.04</span>
<span class="mi">1</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.60443140</span> <span class="mf">3.79e-04</span> <span class="mf">0.37</span>
<span class="mi">1</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.42264578</span> <span class="mf">0.00e+00</span> <span class="mf">0.37</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.06e-02</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.62e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.57e-02</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.13e-03</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.81e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.76e-02</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.31e-04</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.82e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.69e-02</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.53e-05</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.82e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.69e-02</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.21e-06</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.82e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.69e-02</span> <span class="mf">0.04</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">5.33e-07</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">3.82e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.69e-02</span> <span class="mf">0.02</span>
<span class="mi">2</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.60501843</span> <span class="mf">1.17e-05</span> <span class="mf">0.36</span>
<span class="mi">2</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.42244692</span> <span class="mf">0.00e+00</span> <span class="mf">0.36</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.38e-04</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.11e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.86e-04</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.75e-05</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.21e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.32e-04</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">8.19e-06</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.21e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.41e-04</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.11e-06</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.21e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.41e-04</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">8.72e-08</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.21e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.41e-04</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.97e-08</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.21e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.41e-04</span> <span class="mf">0.03</span>
<span class="mi">3</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.60502169</span> <span class="mf">3.97e-07</span> <span class="mf">0.36</span>
<span class="mi">3</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.42244379</span> <span class="mf">0.00e+00</span> <span class="mf">0.36</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">6.62e-06</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.91e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.92e-05</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.37e-06</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.98e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.91e-05</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.63e-07</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.99e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.82e-05</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.76e-08</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.99e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.82e-05</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">5.65e-09</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.99e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.82e-05</span> <span class="mf">0.02</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.68e-09</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">1.99e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.82e-05</span> <span class="mf">0.03</span>
<span class="mi">4</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.60502176</span> <span class="mf">2.01e-08</span> <span class="mf">0.36</span>
<span class="mi">4</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.42244372</span> <span class="mf">0.00e+00</span> <span class="mf">0.36</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.09e-07</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">6.58e-13</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.33e-06</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.14e-08</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">6.74e-13</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.33e-06</span> <span class="mf">0.03</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.28e-08</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">6.76e-13</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.28e-06</span> <span class="mf">0.04</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.75e-09</span> <span class="nx">lamb</span><span class="o">:</span> <span class="mf">1.00e+00</span> <span class="nx">eps</span> <span class="o">:</span> <span class="o">-</span><span class="mf">6.76e-13</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.28e-06</span> <span class="mf">0.02</span>
<span class="mi">5</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">230.60502177</span> <span class="mf">1.21e-09</span> <span class="mf">0.33</span>
<span class="mi">5</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">230.42244372</span> <span class="mf">0.00e+00</span> <span class="mf">0.33</span>
<span class="o">*</span> <span class="nx">Second</span><span class="o">-</span><span class="nx">order</span> <span class="nx">optimization</span> <span class="nx">converged</span><span class="p">.</span> <span class="o">*</span>
</pre></div>
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<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<p>The second-order orbital optimization is implemented with an assistance of Takeshi Yanai (Institute for Molecular Science, Japan).</p>
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<li class="toctree-l1 current"><a class="reference internal" href="../user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="../quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="../molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="../scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2 current"><a class="reference internal" href="multi.html">Multiconfiguration self-consistent field</a></li>
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