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The SMFA program for quantum chemistry calculations on large molecules

Kobayashi, Rika; Addicoat, Matthew; Gilbert, Andrew; Amos, Roger; Collins, MIchael

Description

SMFA is a general program package for performing quantum chemistry calculations on large molecules, using an energy‐based fragmentation approach. The program can calculate electronic energies, energy gradients and second derivatives; perform geometry optimization; find first order saddle points (transition states); perform energy optimized scans along a user‐defined path; and evaluate various molecular properties. The program can use any of the following quantum chemistry packages: GAMESS(US),...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
URI: http://hdl.handle.net/1885/210574
Source: Wiley Interdisciplinary Reviews - Computational Molecular Science
DOI: 10.1002/wcms.1413

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