Fragment-localized analysis of the multiconfigurational wavefunctions

A. A. Buchachenko, A. V. Nemukhin, N. F. Stepanov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

A technique is described which provides useful interpretation of results obtained with ab initio approaches. This technique is applied to analyze a charge distribution upon the dissociation of the Li2H2+ system, and the diatomie fragment localized orbitals are used. Another example includes the analysis of the 2Π states of CHH+ and a new picture of pseudocrossings is introduced.

Original languageEnglish
Pages (from-to)309-314
Number of pages6
JournalChemical Physics
Volume148
Issue number2-3
DOIs
Publication statusPublished - 1 Dec 1990
Externally publishedYes

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