The SMFA program for quantum chemistry calculations on large molecules

Rika Kobayashi, Matthew A. Addicoat, Andrew T.B. Gilbert, Roger D. Amos, Michael A. Collins*

*Corresponding author for this work

    Research output: Contribution to journalReview articlepeer-review

    6 Citations (Scopus)


    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.

    Original languageEnglish
    Article numbere1413
    JournalWiley Interdisciplinary Reviews: Computational Molecular Science
    Issue number5
    Publication statusPublished - Sept 2019


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