Skip to Main content Skip to Navigation
Journal articles

Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals

Abstract : We present an efficient algorithm for calculating transition properties between internally contracted multireference configuration interaction (MRCI) wave functions using different orbitals for both states. The method is applied to low lying electronic states of aluminium monoxide, and transition moment functions computed with the same or different orbital sets for the individual states are compared. The difference between transition moments obtained with state-averaged or state-specific orbitals is found to be rather small at the MRCI level, but substantial at the CASSCF level.
Document type :
Journal articles
Complete list of metadatas

https://hal-upec-upem.archives-ouvertes.fr/hal-00769186
Contributor : Alexander Mitrushchenkov <>
Submitted on : Saturday, December 29, 2012 - 11:58:03 AM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

Identifiers

Collections

Citation

Alexander Mitrushchenkov, H.-J. Werner. Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals. Molecular Physics, Taylor & Francis, 2007, 105 (9), pp.1239-1249. ⟨10.1080/00268970701326978⟩. ⟨hal-00769186⟩

Share

Metrics

Record views

429