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Kobayashi, R, Addicoat, MA 
ORCID: https://orcid.org/0000-0002-5406-7927, Gilbert, ATB, Amos, RD and Collins, MA,
2019.
The SMFA program for quantum chemistry calculations on large molecules.
WIREs (Wiley Interdisciplinary Reviews): Computational Molecular Science, 9 (5), e1413.
ISSN 1759-0876
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Abstract
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), GAUSSIAN, NWChem and Q-Chem. In addition, SMFA provides a number of utility programs that, inter alia, calculate vibrational frequencies and infrared spectra with isotopic substitutions, the electrostatic potential on the solvent-accessible-surface, and isodesmic and higher order near-iso-energetic reaction schemes. Calculations of the electronic energy and related properties can be carried out using a scheme that provides a computation time that is linearly dependent on the size of the molecule or, if the user has enough processing units available, in a walltime that is independent of the size of the molecule.
| Item Type: | Journal article |
|---|---|
| Publication Title: | WIREs (Wiley Interdisciplinary Reviews): Computational Molecular Science |
| Creators: | Kobayashi, R., Addicoat, M.A., Gilbert, A.T.B., Amos, R.D. and Collins, M.A. |
| Publisher: | Wiley Periodicals, Inc. |
| Date: | September 2019 |
| Volume: | 9 |
| Number: | 5 |
| ISSN: | 1759-0876 |
| Identifiers: | Number Type 10.1002/wcms.1413 DOI |
| Divisions: | Schools > School of Science and Technology |
| Record created by: | Jill Tomkinson |
| Date Added: | 11 Mar 2019 14:29 |
| Last Modified: | 25 Jun 2021 10:20 |
| URI: | https://irep.ntu.ac.uk/id/eprint/35962 |
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