sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

https://github.com/sharc-md/sharc

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The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

README

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    SHARC Program Suite

    Copyright (c) 2023 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 .

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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:

* source:       the (Fortran90) source files
* bin:          the compiled executables as well as the Python scripts
* doc:          the documentation (manual and tutorial)
* tests:        a test suite to check the installation.  
* examples:     documented example inputs for quantum chemistry interfaces
* pysharc:      source code for the PySHARC extension of SHARC
* lib:          Python libraries for some SHARC components
* 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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