Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene

Michal Dallos, Hans Lischka, Ron Shepard, David R. Yarkony, Péter G. Szalay

Research output: Contribution to journalArticlepeer-review

190 Scopus citations

Abstract

The nonadiabatic coupling vector was calculated, combined with the automatic searches for minima on the crossing seam (MXS), at the multireference configuration-interaction (MR-CI). Its program was implemented into the COLOMBUS program system. A Lagrange formalism for the determination of MXS, based on a perturbative description of the vicinity of a conical intersection, was derived. The methods developed allow MXS searches of significantly larger systems at the MR-CI, level than before. The calculations were more accurate as compared to the previous complete-active space self-consistent field approaches (CASSCF).

Original languageEnglish
Pages (from-to)7330-7339
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number16
DOIs
StatePublished - Apr 22 2004

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