Role of triplet states in geminal-based perturbation theory

Research output: Article

7 Citations (Scopus)

Abstract

We show that to obtain accurate potential curves by perturbing geminal-type wave functions, it is insufficient to restrict the geminals to their singlet-coupled states. Including triplet excited geminals to form four-electron singlets via the Serber coupling is essential to describe processes involving the simultaneous dissociation of two non-isolated single bonds.

Original languageEnglish
Pages (from-to)2960-2963
Number of pages4
JournalMolecular Physics
Volume113
Issue number19-20
DOIs
Publication statusPublished - okt. 18 2015

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Role of triplet states in geminal-based perturbation theory'. Together they form a unique fingerprint.

  • Cite this