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WIREs Comput Mol Sci
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The SMFA program for quantum chemistry calculations on large molecules

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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
SMFA requires input from the user, as indicated above. Input is achieved via a sequence of questions and responses. The flow chart indicates the stages at which user input is required (on the left), while the stages on the right are automated
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The computation walltimes for RI‐MP2/cc‐pVQZ single point energy calculations are shown, corresponding to the total cpu times presented in Figure . Using a single node with 16 processors, the black symbols denote calculations on the whole molecule; blue symbols denote SMFA with Level = 2; and green symbols denote SMFA with Level = 3. The red symbols denote results for SMFA (Level = 3) where the number of processors is allowed to increase with molecular size (see the text for details). As noted in Table , the walltimes are subject to some uncertainty
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The total computational times for RI‐MP2/cc‐pVQZ are shown for single point energy calculations on crown ethers, (CH2OCH2)n, carried out on a single node of 16 processors. The black symbols correspond to calculations on the whole molecule; blue symbols denote SMFA calculations with Level = 2; green symbols denote Level = 3
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Electronic Structure Theory > Ab Initio Electronic Structure Methods
Structure and Mechanism > Computational Biochemistry and Biophysics
Software > Quantum Chemistry

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