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<title>Theoretical Methods: SCF to FCI — Psi4 [] Docs</title>
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<div class="section" id="theoretical-methods-scf-to-fci">
<span id="sec-methods"></span><h1>Theoretical Methods: SCF to FCI<a class="headerlink" href="#theoretical-methods-scf-to-fci" title="Permalink to this headline">¶</a></h1>
<p>Several electronic structure methods are available in the <span class="sc">Psi4</span>
package, from Hartree–Fock molecular orbital theory to coupled-cluster
theory to full configuration interaction. This section introduces
the methods available and some of their most common input parameters.
A complete list of standard keywords is provided in Appendix
<a class="reference internal" href="autodoc_options_c_bymodule.html#apdx-options-c-module"><span>Keywords by Module</span></a>.</p>
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<li class="toctree-l1"><a class="reference internal" href="notes_c.html">Notes on Options</a></li>
<li class="toctree-l1"><a class="reference internal" href="scf.html">HF: Hartree–Fock Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="scf.html#introduction">Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#theory">Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#minimal-input">Minimal Input</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#spin-symmetry-treatment">Spin/Symmetry Treatment</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#broken-symmetry">Broken Symmetry</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#orthogonalization">Orthogonalization</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#initial-guess-convergence-stabilization">Initial Guess/Convergence Stabilization</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#eri-algorithms">ERI Algorithms</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#convergence-and-algorithm-defaults">Convergence and Algorithm Defaults</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html#recommendations">Recommendations</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="dft.html">DFT: Density Functional Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="dft.html#theory">Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#minimal-input">Minimal Input</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#spin-symmetry-treatment">Spin/Symmetry Treatment</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#functional-selection">Functional Selection</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#grid-selection">Grid Selection</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#eri-algorithms">ERI Algorithms</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#ip-fitting">IP Fitting</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#fractional-particle-curves">Fractional Particle Curves</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#dispersion-corrections">Dispersion Corrections</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html#recommendations">Recommendations</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="dcft.html">DCFT: Density Cumulant Functional Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#theory">Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#methods">Methods</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#iterative-algorithms">Iterative Algorithms</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#analytic-gradients">Analytic Gradients</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#methods-summary">Methods Summary</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#minimal-input">Minimal Input</a></li>
<li class="toctree-l2"><a class="reference internal" href="dcft.html#recommendations">Recommendations</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="dfmp2.html">DF-MP2: Density-Fitted Second-Order Møller-Plesset Perturbation Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="dfmp2.html#introduction">Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="dfmp2.html#theory">Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dfmp2.html#recommendations">Recommendations</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="cc.html">CC: Coupled Cluster Methods</a><ul>
<li class="toctree-l2"><a class="reference internal" href="cc.html#basic-keywords">Basic Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="cc.html#larger-calculations">Larger Calculations</a></li>
<li class="toctree-l2"><a class="reference internal" href="cc.html#excited-state-coupled-cluster-calculations">Excited State Coupled Cluster Calculations</a></li>
<li class="toctree-l2"><a class="reference internal" href="cc.html#linear-response-cclr-calculations">Linear Response (CCLR) Calculations</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="fnocc.html">FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4</a><ul>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#frozen-natural-orbitals-fno">Frozen natural orbitals (FNO)</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#qcisd-t-ccsd-t-mp4-and-cepa">QCISD(T), CCSD(T), MP4, and CEPA</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#quadratic-configuration-interaction-and-coupled-cluster">Quadratic configuration interaction and coupled cluster</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#many-body-perturbation-theory">Many-body perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#coupled-electron-pair-approximation">Coupled electron pair approximation</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#density-fitted-coupled-cluster">Density-fitted coupled cluster</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#gn-theory">Gn theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#supported-methods">Supported methods</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#basic-fnocc-keywords">Basic FNOCC Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html#advanced-fnocc-keywords">Advanced FNOCC Keywords</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="occ.html">OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories</a><ul>
<li class="toctree-l2"><a class="reference internal" href="occ.html#introduction">Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#theory">Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#convergence-problems">Convergence Problems</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#methods">Methods</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#basic-keywords">Basic Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#advanced-keywords">Advanced Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#conventional-occ-mo-slashller-plesset-perturbation-theories">Conventional OCC Møller–Plesset Perturbation Theories</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#id20">Basic Keywords</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="occ.html#df-occ-density-fitted-orbital-optimized-coupled-cluster-and-mollerplesset-perturbation-theories">DF-OCC: Density-Fitted Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories</a><ul>
<li class="toctree-l2"><a class="reference internal" href="occ.html#id23">Methods</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#index-6">Basic Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html#id31">Advanced Keywords</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psimrcc.html">PSIMRCC Implementation of Mk-MRCC Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="psimrcc.html#a-simple-example">A Simple Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="psimrcc.html#orbital-ordering-and-selection-of-the-model-space">Orbital ordering and selection of the model space</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="detci.html">CI: Configuration Interaction</a><ul>
<li class="toctree-l2"><a class="reference internal" href="detci.html#basic-detci-keywords">Basic DETCI Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="detci.html#arbitrary-order-perturbation-theory">Arbitrary Order Perturbation Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="detci.html#arbitrary-order-coupled-cluster-theory">Arbitrary Order Coupled-Cluster Theory</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="sapt.html">SAPT: Symmetry-Adapted Perturbation Theory</a><ul>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#a-first-example">A First Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#sapt0">SAPT0</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#higher-order-sapt">Higher-Order SAPT</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#mp2-natural-orbitals">MP2 Natural Orbitals</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#charge-transfer-in-sapt">Charge-Transfer in SAPT</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#monomer-centered-basis-computations">Monomer-Centered Basis Computations</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html#interpreting-sapt-results">Interpreting SAPT Results</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="adc.html">ADC: Ab Initio Polarization Propagator</a><ul>
<li class="toctree-l2"><a class="reference internal" href="adc.html#partial-renormalization-scheme">Partial Renormalization Scheme</a></li>
<li class="toctree-l2"><a class="reference internal" href="adc.html#using-the-adc-2-code">Using the ADC(2) code</a></li>
<li class="toctree-l2"><a class="reference internal" href="adc.html#implementation">Implementation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="optking.html">Geometry Optimization</a><ul>
<li class="toctree-l2"><a class="reference internal" href="optking.html#basic-keywords">Basic Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html#optimizing-minima">Optimizing Minima</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html#hessian">Hessian</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html#transition-states-reaction-paths-and-constrained-optimizations">Transition States, Reaction Paths, and Constrained Optimizations</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html#convergence-criteria">Convergence Criteria</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html#output">Output</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="oeprop.html">Evaluation of One-Electron Properties</a><ul>
<li class="toctree-l2"><a class="reference internal" href="oeprop.html#basic-keywords">Basic Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="oeprop.html#properties-evaluated-on-a-grid">Properties evaluated on a grid</a></li>
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