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Virtual orbital transformation prior to configuration interaction with localized orbitals

✍ Scribed by Patrick Coffey

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
308 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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 β€œclose” 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.

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