The SMFA program for quantum chemistry calculations on large molecules,Wiley Interdisciplinary Reviews: Computational Molecular Science

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The SMFA program for quantum chemistry calculations on large molecules
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2019-03-01 , DOI: 10.1002/wcms.1413
Rika Kobayashi ₁ , Matthew A. Addicoat ₂ , Andrew T.B. Gilbert ₂ , Roger D. Amos ₁ , Michael A. Collins ₂

Affiliation

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.

中文翻译：

用于大分子量子化学计算的SMFA程序

SMFA是使用基于能量的碎裂方法对大分子进行量子化学计算的通用程序包。该程序可以计算电子能量，能量梯度和二阶导数。执行几何优化；查找一阶鞍点（过渡状态）；沿用户定义的路径执行能量优化扫描；并评估各种分子特性。该程序可以使用以下任何量子化学软件包：GAMESS（US），GAUSSIAN，NWChem和Q-Chem。此外，SMFA还提供了许多实用程序，其中包括，计算同位素取代的振动频率和红外光谱，溶剂可及表面的静电势，以及等电势和更高阶的近等能反应方案。电能和相关特性的计算可以使用一种方案来进行，该方案提供的计算时间与分子的大小线性相关，或者，如果用户有足够的可用处理单元，则可以在不依赖于大小的墙上时间进行计算分子

更新日期：2019-03-01

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