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<div class="section" id="relativistic-complete-active-space-self-consistent-field-relcasscf">
<span id="zcasscf"></span><h1>Relativistic complete active space self-consistent field (RelCASSCF)<a class="headerlink" href="#relativistic-complete-active-space-self-consistent-field-relcasscf" 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>The relativistic analogue of CASSCF is implemented in BAGEL. The second-order algorithm which is basically the same as its non-relativistic analogue is used by default.</p>
<p>Title: <code class="docutils literal notranslate"><span class="pre">zcasscf</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">state</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Number of states computed for each spin value. All are included in the state-averaging procedure when orbitals are optimized.</div>
<div class="line"><strong>Datatype</strong>: vector<int></div>
<div class="line"><strong>Default</strong>: There is no default; this parameter must be supplied in the input.</div>
<div class="line"><strong>Note</strong>: An array of integers is supplied, where each one indicates the number of states for a given spin value. For example,
the input [ 1 ] gives a singlet ground state, while [ 3, 0, 1 ] gives three singlets and one triplet (6 states total).
Be careful! While the spin values you specified are used in generating guess CI coefficients, the spin sectors will mix, and the
algorithm returns the <em>n</em> lowest eigenstates regardless of their spin expectation values.</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">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">gaunt</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Turns on the Gaunt interaction in the Hamiltonian.</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">breit</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Turns on the full Breit interaction in the Hamiltonian.</div>
<div class="line"><strong>Datatype</strong>: bool</div>
<div class="line"><strong>Default</strong>: value copied from “gaunt” (if gaunt is true, breit is true)</div>
<div class="line"><strong>Recommendation</strong>: Usually the Breit contribution is not important for molecular properties.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">only_electrons</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: This option allows the user to freeze all positronic orbitals and optimize only for rotations between electronic 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">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">hcore_guess</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: If set to true, the one-electron Hamiltonian is diagonalized to generate initial guess 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 macroiterations.</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_micro</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Maximum number of microiterations.</div>
<div class="line"><strong>Datatype</strong>: int</div>
<div class="line"><strong>Default</strong>: 20</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 class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh_fci</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Convergence threshold for the CI coefficients</div>
<div class="line"><strong>Datatype</strong>: double</div>
<div class="line"><strong>Default</strong>: Value copied from <code class="docutils literal notranslate"><span class="pre">thresh</span></code></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 “zcasscf_<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">pop</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: If set to true, population analysis of the molecular orbitals will be printed to a file names dhf.log.</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">davidson_subspace</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Number of vectors retained in the limited-memory Davidson algorithm.</div>
<div class="line"><strong>Datatype</strong>: int</div>
<div class="line"><strong>Default</strong>: 20</div>
<div class="line"><strong>Recommendation</strong>: Reduce if an insufficient amount of memory is available (do not reduce to a value lower than 3).</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">print_thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Threshold below which CI coefficients are not printed.</div>
<div class="line"><strong>Datatype</strong>: double</div>
<div class="line"><strong>Default</strong>: 0.05</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">spin_adapt</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Spin-adapt the starting guess.</div>
<div class="line"><strong>Datatype</strong>: bool</div>
<div class="line"><strong>Default</strong>: true</div>
<div class="line"><strong>Recommendation</strong>: Use false if the error “generate_guess produced an invalid determinant” is generated.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">aniso</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Performs magnetic anisotropy analysis using a pseudospin Hamiltonian, to obtain g-factors and zero-field splitting parameters</div>
<div class="line"><strong>Datatype</strong>: input block with several paramaters, given below:</div>
<div class="line"><br /></div>
<div class="line"><br /></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">nspin</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: 2 * the spin value of the pseudospin Hamiltonian</div>
<div class="line"><strong>Datatype</strong>: integer</div>
<div class="line"><strong>Default</strong>: Number of states in the CASSCF calculation minus one</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">ranks</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Which ranks of the Extended Stevens Operators to include in the zero-field splitting Hamiltonian</div>
<div class="line"><strong>Datatype</strong>: Array of integers</div>
<div class="line"><strong>Default</strong>: Even integers from 2 to <code class="docutils literal notranslate"><span class="pre">nspin</span></code></div>
<div class="line"><strong>Recommendation</strong>: Normally use default. The array [ 2, 4, 6 ] can be used to specify the commonly-used sixth-order Hamiltonian if using the giant spin approximation.</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">print_operators</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Option to print additional information. If true, the Extended Stevens Operators will be printed in matrix form, along with the magnetic moment, spin, and orbital angular momentum matrices.</div>
<div class="line"><strong>Datatype</strong>: bool</div>
<div class="line"><strong>Default</strong>: false</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">zaxis</span></code> and <code class="docutils literal notranslate"><span class="pre">xaxis</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Can be used to specify the orientation of the axes along which we should quantize the spin when mapping the zero-field anisotropy</div>
<div class="line"><strong>Datatype</strong>: Arrays of 3 doubles</div>
<div class="line"><strong>Default</strong>: The primary g-anisotropy axes are used</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">states</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Which electronic states are to be mapped to the pseudospin Hamiltonian</div>
<div class="line"><strong>Datatype</strong>: Array of integers</div>
<div class="line"><strong>Default</strong>: The lowest-lying states are used</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">center</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Coordinates of the spin center (typically a metal atom for a mononuclear complex), given in Bohr radii</div>
<div class="line"><strong>Datatype</strong>: Arrays of 3 doubles</div>
<div class="line"><strong>Default</strong>: [ 0.0, 0.0, 0.0 ]</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">energies</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Energies to be used in the anisotropy analysis. This option can be used to replace the CASSCF energies with those generated using another method, such as CASPT2.</div>
<div class="line"><strong>Datatype</strong>: Arrays of nspin+1 doubles</div>
<div class="line"><strong>Default</strong>: The relativistic CASSCF energies are used.</div>
<div class="line"><strong>Recommendation</strong>: Use the default. This option is deprecated now that the “aniso” module is interfaced directly to relativistic CASPT2 and MRCI.</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">diagop</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: Operator to be diagonalized in order to determine a mapping from ab initio electronic states to pseudospin states.</div>
<div class="line"><strong>Datatype</strong>: string - can be “Mu” for magnetic moment, “J”, “S”, or “L”</div>
<div class="line"><strong>Default</strong>: Mu</div>
<div class="line"><br /></div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">phases</span></code> and <code class="docutils literal notranslate"><span class="pre">phase_full</span></code></div>
<div class="line"><br /></div>
<div class="line"><strong>Description</strong>: This is a debugging tool. It allows the use to apply an arbitrary phase shift to the pseudospin states.</div>
<div class="line"><strong>Datatype</strong>: Array of doubles; double</div>
<div class="line"><strong>Default</strong>: No phase shift is applied</div>
</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<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">"angstrom"</span> <span class="o">:</span> <span class="kc">false</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">"F"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">3.720616</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">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.305956</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">"zcasscf"</span><span class="p">,</span>
<span class="s2">"state"</span> <span class="o">:</span> <span class="p">[</span><span class="mi">1</span><span class="p">],</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">5.0e-7</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">4</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
<p>from which one obtains</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">Geometry</span> <span class="p">(</span><span class="nx">Relativistic</span><span class="p">)</span> <span class="o">***</span>
<span class="o">-</span> <span class="mi">3</span><span class="o">-</span><span class="nx">index</span> <span class="nx">ints</span> <span class="nx">post</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="mi">3</span><span class="o">-</span><span class="nx">index</span> <span class="nx">ints</span> <span class="nx">prep</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="mi">3</span><span class="o">-</span><span class="nx">index</span> <span class="nx">ints</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="mi">3</span><span class="o">-</span><span class="nx">index</span> <span class="nx">ints</span> <span class="nx">post</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="nx">Geometry</span> <span class="nx">relativistic</span> <span class="p">(</span><span class="nx">total</span><span class="p">)</span> <span class="mf">0.01</span>
<span class="o">*</span> <span class="nx">nclosed</span> <span class="o">:</span> <span class="mi">4</span>
<span class="o">*</span> <span class="nx">nact</span> <span class="o">:</span> <span class="mi">2</span>
<span class="o">*</span> <span class="nx">nvirt</span> <span class="o">:</span> <span class="mi">32</span>
<span class="o">*</span> <span class="nx">gaunt</span> <span class="o">:</span> <span class="kc">false</span>
<span class="o">*</span> <span class="nx">breit</span> <span class="o">:</span> <span class="kc">false</span>
<span class="o">*</span> <span class="nx">active</span> <span class="nx">space</span><span class="o">:</span> <span class="mi">2</span> <span class="nx">electrons</span> <span class="k">in</span> <span class="mi">2</span> <span class="nx">orbitals</span>
<span class="o">*</span> <span class="nx">time</span><span class="o">-</span><span class="nx">reversal</span> <span class="nx">symmetry</span> <span class="nx">will</span> <span class="nx">be</span> <span class="nx">assumed</span><span class="p">.</span>
<span class="o">-</span> <span class="nx">Coulomb</span><span class="o">:</span> <span class="nx">half</span> <span class="nx">trans</span> <span class="mf">0.01</span>
<span class="o">-</span> <span class="nx">Coulomb</span><span class="o">:</span> <span class="nx">metric</span> <span class="nx">multiply</span> <span class="mf">0.03</span>
<span class="o">-</span> <span class="nx">Coulomb</span><span class="o">:</span> <span class="nx">J</span> <span class="nx">operator</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="nx">Coulomb</span><span class="o">:</span> <span class="nx">K</span> <span class="nx">operator</span> <span class="mf">0.00</span>
<span class="o">*</span> <span class="nx">nstate</span> <span class="o">:</span> <span class="mi">1</span>
<span class="o">===</span> <span class="nx">Dirac</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">99.87309219</span> <span class="mf">1.03e-02</span> <span class="mf">0.07</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.24e-01</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">4.46e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.31e-01</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.29e-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">4.93e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.90e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.93e-01</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">8.08e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.96e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.17e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.13e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.91e-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">4.94e-02</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.94e-01</span> <span class="mf">0.06</span>
<span class="mi">1</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90008454</span> <span class="mf">9.20e-04</span> <span class="mf">0.57</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.91e-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">2.52e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.27e-02</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.77e-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">2.72e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.61e-02</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">5.19e-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">2.75e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.68e-02</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.75e-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">2.75e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.75e-02</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">5.66e-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">2.76e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.84e-02</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.02e-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">2.76e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.89e-02</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">6.00e-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">2.76e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.90e-02</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">6.44e-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">2.76e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.90e-02</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.06e-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">2.76e-04</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.90e-02</span> <span class="mf">0.06</span>
<span class="mi">2</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90024315</span> <span class="mf">1.95e-04</span> <span class="mf">0.62</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.42e-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">1.03e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.44e-03</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.04e-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-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.12e-03</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">9.86e-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">1.11e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.18e-03</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.00e-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">1.11e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.19e-03</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.83e-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">1.11e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.20e-03</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.89e-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">1.12e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.24e-03</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.11e-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">1.12e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.25e-03</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.28e-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">1.12e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.25e-03</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">4.11e-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">1.12e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.25e-03</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">9.17e-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">1.12e-05</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">3.25e-03</span> <span class="mf">0.05</span>
<span class="mi">3</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90025026</span> <span class="mf">5.44e-05</span> <span class="mf">0.67</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">3.82e-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">7.76e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.56e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">8.18e-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">8.31e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.43e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.63e-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">8.36e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.59e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">9.66e-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">8.36e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.61e-04</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.02e-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">8.36e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.61e-04</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.06e-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">8.37e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.71e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.98e-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">8.37e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.73e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">6.25e-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">8.37e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.73e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.21e-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">8.37e-07</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">8.73e-04</span> <span class="mf">0.05</span>
<span class="mi">4</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90025079</span> <span class="mf">1.49e-05</span> <span class="mf">0.60</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.04e-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">5.79e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.78e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.24e-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">6.20e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.29e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.19e-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">6.23e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.34e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.64e-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">6.23e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.34e-04</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.77e-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">6.24e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.35e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.90e-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">6.24e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.37e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">8.21e-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">6.24e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.38e-04</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.72e-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">6.24e-08</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">2.38e-04</span> <span class="mf">0.05</span>
<span class="mi">5</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90025083</span> <span class="mf">4.07e-06</span> <span class="mf">0.55</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.83e-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">4.30e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">4.86e-05</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">6.10e-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">4.61e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.25e-05</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.96e-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">4.63e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.37e-05</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.19e-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">4.64e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.39e-05</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.56e-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">4.64e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.39e-05</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.92e-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">4.64e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.46e-05</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.25e-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">4.64e-09</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">6.48e-05</span> <span class="mf">0.06</span>
<span class="mi">6</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90025083</span> <span class="mf">1.11e-06</span> <span class="mf">0.51</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">7.70e-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">3.20e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.32e-05</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">1.66e-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">3.43e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.70e-05</span> <span class="mf">0.05</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">5.35e-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">3.44e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.74e-05</span> <span class="mf">0.06</span>
<span class="nx">res</span> <span class="o">:</span> <span class="mf">2.00e-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">3.45e-10</span> <span class="nx">step</span><span class="o">:</span> <span class="mf">1.74e-05</span> <span class="mf">0.05</span>
<span class="mi">7</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">99.90025083</span> <span class="mf">3.03e-07</span> <span class="mf">0.36</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>
</div>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<div class="section" id="bagel-references">
<h3>BAGEL references<a class="headerlink" href="#bagel-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="40%" />
<col width="60%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>Relativistic CASSCF</td>
<td>J. E. Bates and T. Shiozaki, J. Chem. Phys. <strong>142</strong>, 044112 (2015).</td>
</tr>
<tr class="row-odd"><td>Second-order Relativistic CASSCF</td>
<td>R. D. Reynolds, T. Yanai, and T. Shiozaki, arXiv:1804.06470 (2018).</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="general-references">
<h3>General references<a class="headerlink" href="#general-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="40%" />
<col width="60%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>General text on relativistic electronic
structure</td>
<td>M. Reiher and A. Wolf, <em>Relativistic Quantum Chemistry</em> (Wiley-VCH,
Weinheim, 2009).</td>
</tr>
</tbody>
</table>
</div>
</div>
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