The SMFA program for quantum chemistry calculations on large molecules

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Kobayashi, R., Addicoat, M.A. ORCID: 0000-0002-5406-7927, Gilbert, A.T.B., Amos, R.D. and Collins, M.A., 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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Official URL: http://doi.org/10.1002/wcms.1413

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:

Number: