Collins Michael A, Deev Vitali A
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
J Chem Phys. 2006 Sep 14;125(10):104104. doi: 10.1063/1.2347710.
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments is tested on a large sample of typical organic molecular structures. The detailed methods, including some additional refinements for molecular rings and long range interactions, are described. The accuracy and computational efficiency of the systematic hierarchy of methods are reported.
一种从分子片段能量近似计算分子从头算电子能量的系统方法，在大量典型有机分子结构样本上进行了测试。文中描述了详细方法，包括对分子环和长程相互作用的一些额外改进。报告了该系统方法层次结构的准确性和计算效率。
