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Virtual orbital transformation prior to configuration interaction with localized orbitals
Author(s) -
Coffey Patrick
Publication year - 1974
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.560080512
Subject(s) - atomic orbital , molecular orbital , slater type orbital , localized molecular orbitals , transformation (genetics) , cndo/2 , molecular orbital theory , orbital overlap , chemistry , physics , computational chemistry , quantum mechanics , molecule , biochemistry , gene , electron
A virtual orbital transformation is proposed involving pairing of localized occupied orbitals with virtual orbitals. The virtual orbitals are transformed so that each virtual orbital is as “close” as possible to its occupied counterpart, where closeness is the inverse of the particular definition of localization. The appropriate transformation is derived for the special case of Foster–Boys localization, and an illustrative CNDO /2 calculation on HNO is presented. INDO CI results on the series N 2 , CO, BF indicate that use of this transformation may reduce the number of energetically significant configurations.