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A rapid generalized valence‐bond algorithm for semiempirical NDDO calculations
Author(s) -
Cullen John M.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560205
Subject(s) - valence bond theory , valence (chemistry) , chemistry , algorithm , physics , statistical physics , computational chemistry , computer science , quantum mechanics , molecule , molecular orbital
Abstract A recently developed algorithm based on the coupled cluster ansatz for the generalized valence‐bond perfect‐pairing model is adapted for the NDDO class of semiempirical methods. It allows for the calculation of the nondynamic electron correlation and executes as rapidly as the semiempirical molecular orbital method. To assess the interplay of the nondynamic and dynamic electron correlation vs. parameterization, preliminary results are presented for rotation about a double bond, dissociations about single bonds, and the relative stabilities of biradical isomers. © 1995 John Wiley & Sons, Inc.