The SMFA program for quantum chemistry calculations on large molecules
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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]
Collections | ANU Research Publications |
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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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File | Description | Size | Format | Image |
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01_Kobayashi_The_SMFA_program_for_quantum_2019.pdf | 1.19 MB | Adobe PDF | Request a copy |
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