The SMFA program for quantum chemistry calculations on large molecules

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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