Metz Michael P, Piszczatowski Konrad, Szalewicz Krzysztof
Department of Physics and Astronomy, University of Delaware , Newark, Delaware 19716, United States.
J Chem Theory Comput. 2016 Dec 13;12(12):5895-5919. doi: 10.1021/acs.jctc.6b00913. Epub 2016 Dec 2.
A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component of the potential is obtained from a rigorous asymptotic expansion with ab initio computed coefficients which seamlessly connects to SAPT interaction energies at large separations. An accompanying software package has been developed and tested successfully on eight systems ranging in size from the Cl-HO dimer to the cyclotrimethylene trinitramine dimer containing 42 atoms total. The potentials have a typical fit error of about 0.2 kcal/mol in the negative energy region. The accuracy may be further improved by including off-atomic sites or increasing their number. All aspects of potential development were designed to work reliably on a broad range of systems with no human intervention.
开发了一种基于对称适配微扰理论（SAPT）自动生成分子间双体刚性单体势能面的方法。也可以用使用足够高级的超分子方法计算的值来替代SAPT相互作用能。势能的长程分量由具有从头算计算系数的严格渐近展开得到，该展开在大间距时无缝连接到SAPT相互作用能。已开发了一个配套的软件包，并在从Cl-HO二聚体到总共包含42个原子的环三亚甲基三硝胺二聚体等八个大小不同的系统上成功进行了测试。在负能量区域，这些势能的典型拟合误差约为0.2 kcal/mol。通过纳入非原子位点或增加其数量，精度可能会进一步提高。势能开发的各个方面都设计为在无需人工干预的情况下在广泛的系统上可靠运行。
