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<!--
#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
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# The copyrights for code used from other parties are included in
# the corresponding files.
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# This file is part of Psi4.
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# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
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# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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<h1><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span>: Open-Source Quantum Chemistry<a class="headerlink" href="#psifour-open-source-quantum-chemistry" title="Permalink to this heading">¶</a></h1>
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<li class="toctree-l1"><a class="reference internal" href="introduction.html">Introduction</a><ul>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#overview">Overview</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#citing-psifour">Citing <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#supported-systems">Supported Systems</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#license">License</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#capabilities">Capabilities</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#technical-support">Technical Support</a></li>
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<li class="toctree-l1"><a class="reference internal" href="external.html">Installation and Runtime Configuration</a><ul>
<li class="toctree-l2"><a class="reference internal" href="build_faq.html">FAQ</a></li>
<li class="toctree-l2"><a class="reference internal" href="build_obtaining.html">Obtaining <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="build_planning.html">Compiling and Installing from Source</a></li>
<li class="toctree-l2"><a class="reference internal" href="conda.html">Installing from Binary</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#scratch-files">Scratch Files</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#elementary-restart">Elementary Restart</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#saving-the-wavefunction">Saving the Wavefunction</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#psirc-file"><code class="file docutils literal notranslate"><span class="pre">~/.psi4rc</span></code> File</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#threading">Threading</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#pbs-job-file">PBS job file</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#command-line-options">Command Line Options</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#environment-variables">Environment Variables</a></li>
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<li class="toctree-l1"><a class="reference internal" href="index_tutorials.html">A <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Tutorial</a><ul>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html">Psithon Tutorial: Using <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> as an Executable</a></li>
<li class="toctree-l2"><a class="reference internal" href="psiapi.html">PsiAPI Tutorial: Using Psi4 as a Python Module</a></li>
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<li class="toctree-l1"><a class="reference internal" href="psithoninput.html">Psithon: Structuring an Input File</a><ul>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#physical-constants">Physical Constants</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#memory-specification">Memory Specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#molecule-and-geometry-specification">Molecule and Geometry Specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#job-control-keywords">Job Control Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#basis-sets">Basis Sets</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#psi-variables">PSI Variables</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#return-values">Return Values</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#loops">Loops</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#tables-of-results">Tables of Results</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#python-wrappers">Python Wrappers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="methods.html">Theoretical Methods: SCF to FCI</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="notes_c.html#notes-on-psi-variables">Notes on PSI Variables</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html">HF: Hartree–Fock Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html">DFT: Density Functional Theory</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dct.html">DCT: Density Cumulant Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dfmp2.html">DF-MP2: Density-Fitted 2nd-Order Møller–Plesset Perturbation Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dlpnomp2.html">DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fnocc.html">FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html">OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories</a></li>
<li class="toctree-l2"><a class="reference internal" href="psimrcc.html">PSIMRCC Implementation of Mk-MRCC Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="detci.html">CI: Configuration Interaction</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fisapt.html">F/I-SAPT: Functional Group and/or Intramolecular SAPT</a></li>
<li class="toctree-l2"><a class="reference internal" href="adc.html">ADC: Ab Initio Polarization Propagator</a></li>
<li class="toctree-l2"><a class="reference internal" href="relativistic.html">Scalar relativistic Hamiltonians</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html">Geometry Optimization</a></li>
<li class="toctree-l2"><a class="reference internal" href="oeprop.html">Evaluation of One-Electron Properties — <code class="xref py py-func docutils literal notranslate"><span class="pre">oeprop()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo.html">Vibrational and Thermochemical Analysis</a></li>
<li class="toctree-l2"><a class="reference internal" href="tdscf.html">TDSCF: Time-dependent Hartree–Fock and density-functional theory</a></li>
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<li class="toctree-l1"><a class="reference internal" href="interfacing.html">Interfaces: Enhancing <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Capabilities</a><ul>
<li class="toctree-l2"><a class="reference internal" href="numpy.html">Interface to NumPy</a></li>
<li class="toctree-l2"><a class="reference internal" href="adcc.html">Interface to adcc by M. F. Herbst and M. Scheurer</a></li>
<li class="toctree-l2"><a class="reference internal" href="brianqc.html">Interface to the BrianQC GPU module by the BrianQC team</a></li>
<li class="toctree-l2"><a class="reference internal" href="cfour.html">Interface to CFOUR by J. Stanton & J. Gauss</a></li>
<li class="toctree-l2"><a class="reference internal" href="chemps2.html">Interface to CheMPS2 by S. Wouters</a></li>
<li class="toctree-l2"><a class="reference internal" href="cppe.html">Interface to CPPE by M. Scheurer</a></li>
<li class="toctree-l2"><a class="reference internal" href="ddx.html">Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst</a></li>
<li class="toctree-l2"><a class="reference internal" href="dftd3.html">Interface to DFTD3 by S. Grimme</a></li>
<li class="toctree-l2"><a class="reference internal" href="dkh.html">Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess</a></li>
<li class="toctree-l2"><a class="reference internal" href="ecpint.html">Interface to LibECPInt by R. Shaw</a></li>
<li class="toctree-l2"><a class="reference internal" href="libefp.html">Interface to LIBEFP by I. Kaliman</a></li>
<li class="toctree-l2"><a class="reference internal" href="erd.html">Interface to ERD by N. Flocke and V. Lotrich</a></li>
<li class="toctree-l2"><a class="reference internal" href="fchk.html">Interface to programs through FCHK files — <code class="xref py py-func docutils literal notranslate"><span class="pre">fchk()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_psi4fockci.html">Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA</a></li>
<li class="toctree-l2"><a class="reference internal" href="gau2grid.html">Interface to gau2grid by D. G. A. Smith</a></li>
<li class="toctree-l2"><a class="reference internal" href="gcp.html">Interface to gCP by S. Grimme</a></li>
<li class="toctree-l2"><a class="reference internal" href="gdma.html">Interface to GDMA Distributed Multipole Analysis by A. J. Stone — <code class="xref py py-func docutils literal notranslate"><span class="pre">gdma()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="libint.html">Interface to Libint by E. Valeev</a></li>
<li class="toctree-l2"><a class="reference internal" href="molden.html">Interface to Molden — <code class="xref py py-func docutils literal notranslate"><span class="pre">molden()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="mrcc.html">Interface to MRCC by M. Kállay</a></li>
<li class="toctree-l2"><a class="reference internal" href="pcmsolver.html">Interface to PCMSolver by R. Di Remigio</a></li>
<li class="toctree-l2"><a class="reference internal" href="simint.html">Interface to SIMINT by B. Pritchard</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_snsmp2.html">Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_v2rdm_casscf.html">Plugin v2rdm_casscf by A. E. DePrince</a></li>
<li class="toctree-l2"><a class="reference internal" href="libxc.html">Interface to Libxc by M. A. L. Marques</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psithonfunc.html">Psithon Functions: Invoking a Calculation</a><ul>
<li class="toctree-l2"><a class="reference internal" href="notes_py.html">Notes on Options</a></li>
<li class="toctree-l2"><a class="reference internal" href="energy.html">Single-Point Energy — <code class="xref py py-func docutils literal notranslate"><span class="pre">energy()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="prop.html">Property</a></li>
<li class="toctree-l2"><a class="reference internal" href="nbody.html">Basis Set Superposition Corrections</a></li>
<li class="toctree-l2"><a class="reference internal" href="opt.html">Geometry Optimization — <code class="xref py py-func docutils literal notranslate"><span class="pre">optimize()</span></code> and <code class="xref py py-func docutils literal notranslate"><span class="pre">gradient()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="freq.html">Harmonic Vibrational Analysis and Visualization of Normal Modes — <code class="xref py py-func docutils literal notranslate"><span class="pre">frequency()</span></code> and <code class="xref py py-func docutils literal notranslate"><span class="pre">hessian()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="db.html">Database — <code class="xref py py-func docutils literal notranslate"><span class="pre">database()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="cbs.html">Complete Basis Set</a></li>
<li class="toctree-l2"><a class="reference internal" href="diatomic.html">Spectroscopic Constants for Diatomics</a></li>
<li class="toctree-l2"><a class="reference internal" href="intercalls.html">Function Intercalls</a></li>
<li class="toctree-l2"><a class="reference internal" href="sowreap.html">Embarrassing Parallelism</a></li>
<li class="toctree-l2"><a class="reference internal" href="cubeprop.html">Generation of Cube Files — <code class="xref py py-func docutils literal notranslate"><span class="pre">cubeprop()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="cubeprop.html#orbital-visualization-with-vmd">Orbital Visualization with VMD</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="customizing.html">Customization: Adding Simple Extensions</a><ul>
<li class="toctree-l2"><a class="reference internal" href="quickaddalias.html">Defining a Method Alias</a></li>
<li class="toctree-l2"><a class="reference internal" href="quickadddatabase.html">Creating a Database</a></li>
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<li class="toctree-l3"><a class="reference internal" href="autodoc_glossary_options_c.html">Keywords by Alpha</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_options_c_bymodule.html">Keywords by Module</a></li>
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<li class="toctree-l2"><a class="reference internal" href="appendices.html#basis-sets">Basis Sets</a><ul>
<li class="toctree-l3"><a class="reference internal" href="basissets_tables.html">Basis Sets by Family</a></li>
<li class="toctree-l3"><a class="reference internal" href="basissets_byelement.html">Basis Sets by Element</a></li>
<li class="toctree-l3"><a class="reference internal" href="basissets_byfamily.html">Auxiliary Basis Sets</a></li>
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<li class="toctree-l2"><a class="reference internal" href="appendices.html#qcvariables-aka-psi-variables">QCVariables (aka PSI Variables)</a><ul>
<li class="toctree-l3"><a class="reference internal" href="glossary_psivariables.html">PSI Variables by Alpha</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_psivariables_bymodule.html">PSI Variables by Module</a></li>
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<li class="toctree-l2"><a class="reference internal" href="appendices.html#miscellaneous">Miscellaneous</a><ul>
<li class="toctree-l3"><a class="reference internal" href="testsuite.html">Test Suite and Sample Inputs</a></li>
<li class="toctree-l3"><a class="reference internal" href="dft_byfunctional.html">DFT Functionals</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_psifiles.html">PSIOH Intermediate Files</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_physconst.html">Physical Constants</a></li>
<li class="toctree-l3"><a class="reference internal" href="bibliography.html">Bibliography</a></li>
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</section>
<section id="programmers-manual">
<h1>Programmers’ Manual<a class="headerlink" href="#programmers-manual" title="Permalink to this heading">¶</a></h1>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="prog_intro.html">Introduction to Programming in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_welcome.html">Welcome to New Programmers</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_conduct.html">Community Code of Conduct</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_setup.html">Setting Up Your Development Environment</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_tour.html">General layout of the core: where new C++ code should live</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_help.html">Where to Get Help</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_newcode.html">Adding New Code to <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_ways_to_add.html">Ways to Add Code: Psi4NumPy, Plugins, Full Integration</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugins.html">Creating New Plugins</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_full_integration.html">Integrating New Features into <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="proc_py.html">Adding Methods to Driver</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_style_py.html">Python Style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_style_c.html">C++ Style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_faq.html">FAQ</a></li>
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<li class="toctree-l1"><a class="reference internal" href="prog_corelibs.html">Programming with the Core Libraries</a><ul>
<li class="toctree-l2"><a class="reference internal" href="optionshandling.html">LibOptions: globals, locals, has_changed and all that</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_blas.html">Linear Algebra in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
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<li class="toctree-l1"><a class="reference internal" href="prog_integrals.html">Integrals in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#introduction">Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#the-older-style">The older style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#the-new-syntax">The new syntax</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#one-electron-integrals-in-psifour">One Electron Integrals in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="add_tests.html">Test Suite</a><ul>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#ctest-and-pytest-psithon-and-psiapi">CTest and pytest, PSIthon and PsiAPI</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#test-contents">Test Contents</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#adding-psithon-test-cases">Adding PSIthon Test Cases</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#adding-psiapi-test-cases">Adding PsiAPI Test Cases</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#comparison-functions">Comparison Functions</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_debug_profile.html">Debugging and Profiling</a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_debug_profile.html#debugging">Debugging</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_debug_profile.html#profiling">Profiling</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="documentation.html">Updating the <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Users’ and Programmers’ Manual</a><ul>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#installing-sphinx">Installing Sphinx</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#documentation-structure">Documentation Structure</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#restructuredtext">reStructuredText</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#math-in-the-codebase">Math in the Codebase</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#the-map-of-the-sphinx">The Map of the Sphinx</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="code_style.html">Code style conventions</a><ul>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-impose-code-style-through-your-editor">How to impose code style through your editor</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-impose-code-style-through-git-hooks">How to impose code style through Git hooks</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-run-code-style-tools-clang-format-and-yapf-manually">How to run code-style tools <cite>clang-format</cite> and <cite>yapf</cite> manually</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-and-when-to-not-apply-code-styling-to-your-contributions">How and when to <em>not</em> apply code styling to your contributions</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psipep.html">PsiPEP: Plans and Practices to Organize <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="pep0001.html">PEP1: Proposing PsiPEP for <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="manage_index.html">Managing: Git, Conda, CMake and all that</a><ul>
<li class="toctree-l2"><a class="reference internal" href="manage_addon.html">Adding Add-Ons</a></li>
<li class="toctree-l2"><a class="reference internal" href="manage_git.html">Git, Versioning</a></li>
<li class="toctree-l2"><a class="reference internal" href="manage_release.html">Release Procedures</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psi4api.html"><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> API: Linking C++ and Python</a><ul>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.core">psi4.core Module</a></li>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.driver">psi4.driver Package</a></li>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.driver.p4util">psi4.driver.p4util Package</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="external_apis.html">External API Objects</a></li>
</ul>
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