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Maple interface to Firefly
Andriy Zhugayevych
azh@ukr.net
Maple users, please visit http://zhugayevych.me/maple/MolMod/index.htm for a Maple package providing interface to Firefly and other quantum chemistry programs. The idea is to use a common user-friendly interface in a command-like programming environment like Maple (or Python). The goals are 1) be able to easily switch between the quantum chemistry programs; 2) to simplify multistep calculations requiring multiple runs and some pre- and post-processing (e.g. vibrationally resolved spectra). The source code is open, so you are welcome to improve it and add new capabilities.
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Thu Jan 19 '12 8:14am
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