The direct calculation of diabatic states based on configurational uniformity

Hisao Nakamura, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

159 Scopus citations

Abstract

A general diabatization procedure was developed by extending the method for direct calculation of diabatic states based on configurational uniformity introduced by Atchity and Ruendenberg. The resulting scheme consists of two steps: construction of diabatic molecular orbitals (MOs) and construction of diabatic CSFs.

Original languageEnglish (US)
Pages (from-to)10353-10372
Number of pages20
JournalJournal of Chemical Physics
Volume115
Issue number22
DOIs
StatePublished - Dec 8 2001

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