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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | .. comment /*
.. comment * @BEGIN LICENSE
.. comment *
.. comment * @plugin@ by Psi4 Developer, a plugin to:
.. comment *
.. comment * Psi4: an open-source quantum chemistry software package
.. comment *
.. comment * Copyright (c) 2007-2017 The Psi4 Developers.
.. comment *
.. comment * The copyrights for code used from other parties are included in
.. comment * the corresponding files.
.. comment *
.. comment * This file is part of Psi4.
.. comment *
.. comment * Psi4 is free software; you can redistribute it and/or modify
.. comment * it under the terms of the GNU Lesser General Public License as published by
.. comment * the Free Software Foundation, version 3.
.. comment *
.. comment * Psi4 is distributed in the hope that it will be useful,
.. comment * but WITHOUT ANY WARRANTY; without even the implied warranty of
.. comment * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
.. comment * GNU Lesser General Public License for more details.
.. comment *
.. comment * You should have received a copy of the GNU Lesser General Public License along
.. comment * with Psi4; if not, write to the Free Software Foundation, Inc.,
.. comment * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
.. comment *
.. comment * @END LICENSE
.. comment */
.. include:: /autodoc_abbr_options_c.rst
.. include:: /autodoc_abbr_options_plugins.rst
.. _`sec:modulename`:
Theory, Usage, and Notes
------------------------
.. codeauthor:: Psi4 Developer
.. sectionauthor:: Psi4 Developer
Casual documentation for this plugin goes here.
Uncomment the ``.. comment`` for some examples.
.. comment * this plugin solves :math:`H=F_A+W_A+F_B+W_B+V`
.. comment * reference to keyword |globals__docc| and |@plugin@__print|
.. comment * returns :psivar:`CURRENT ENERGY <CURRENTENERGY>` in |kcalpermol|
.. comment * operation depends on :envvar:`OMP_NUM_THREADS`.
.. comment * operation requires external software described in :ref:`sec:interfacing`
.. comment
.. comment .. caution:: Some features are not yet implemented.
.. comment
.. comment - Do not run plugin more than ten feet away from developer.
.. comment
.. comment - Do not run plugin on benzene dimer.
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