Configuration selection within vibrational multiconfiguration self-consistent field theory: application to bridged lithium compounds

Sandra Heislbetz; Florian Pfeiffer; Guntram Rauhut

doi:10.1063/1.3593714

Configuration selection within vibrational multiconfiguration self-consistent field theory: application to bridged lithium compounds

J Chem Phys. 2011 May 28;134(20):204108. doi: 10.1063/1.3593714.

Authors

Sandra Heislbetz¹, Florian Pfeiffer, Guntram Rauhut

Affiliation

¹ Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

PMID: 21639425
DOI: 10.1063/1.3593714

Abstract

A configuration selection scheme has been used to speed up vibrational multiconfiguration self-consistent field calculations. Deviations with respect to reference calculations were found to be negligible while yielding an acceleration of about two orders of magnitude. Its application to bridged lithium compounds (Li(2)H(2), Li(2)F(2), Li(2)O(2), and Li(3)F(3)) based on high-level coupled-cluster potential energy surfaces provides accurate vibrational transitions for all fundamental modes. The explicit inclusion of 4-mode couplings was found to be important for Li(2)H(2).