Open AccessAccuracy and efficiency of electronic energies from systematic molecular fragmentation
Author(s) -
Michael A. Collins,
Vitali A. Deev
Publication year - 2006
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.2347710
Subject(s) - fragmentation (computing) , computational chemistry , ab initio , range (aeronautics) , molecule , electronic structure , materials science , chemical physics , molecular physics , statistical physics , nanotechnology , atomic physics , chemistry , physics , computer science , quantum mechanics , composite material , operating system
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.
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