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The SMFA program for quantum chemistry calculations on large molecules
Author(s) -
Kobayashi Rika,
Addicoat Matthew A.,
Gilbert Andrew T.B.,
Amos Roger D.,
Collins Michael A.
Publication year - 2019
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1413
Subject(s) - quantum chemistry , electronic structure , potential energy surface , molecule , quantum , ab initio , saddle point , statistical physics , computational chemistry , ab initio quantum chemistry methods , chemistry , computer science , physics , computational science , quantum mechanics , mathematics , geometry , supramolecular chemistry
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. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Structure and Mechanism > Computational Biochemistry and Biophysics