Approximate ab initio energies by systematic molecular fragmentation.
作者： Vitali Deev , Michael A. Collins
DOI: 10.1063/1.1879792
关键词:
摘要: A scheme is introduced for generating a hierarchy of molecular fragmentations by which the total electronic energy can be approximated from energies fragments. Higher levels in produce fragments larger size and approximate more reliably. correction to account nonbonded interactions also presented. The accuracy approach tested number examples, shown essentially independent level ab initio theory employed. computational cost increases linearly with molecule.
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