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The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps
felixplasser/wfoverlap
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****************************************** This is the wfoverlap program developed by F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, and L. Gonzalez for the SHARC Program Suite (see below for Copyright information) as described in JCTC 2016, 12, 1207-1219 (https://dx.doi.org/10.1021/acs.jctc.5b01148). Modifications (2020) by M. Pinheiro Modifications (2021) by A. Fouda ****************************************** SHARC Program Suite Copyright (c) 2019 University of Vienna This file is part of SHARC. SHARC is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. SHARC 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 General Public License for more details. You should have received a copy of the GNU General Public License along with SHARC. If not, see <http://www.gnu.org/licenses/>. ****************************************** Welcome to the SHARC Program Suite Please refer to the following files for further information: * AUTHORS: a list of the SHARC developers and contributors * COPYRIGHT: the license under which SHARC can be used * INSTALL: how to compile and install the program * README: this file directory structure: * bin: the compiled executables as well as the Python scripts * doc: the documentation (manual and tutorial) * wfoverlap: wave function overlap program (with source/ and scripts/ directories) -- for further information take a look at: http://www.sharc-md.org
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The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps
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