Premium
Treatment of excited states in the CASSCF method: Application to BO
Author(s) -
Almlöf J.,
Nemukhin A. V.,
Heiberg A.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200308
Subject(s) - excited state , atomic orbital , complete active space , atomic physics , field (mathematics) , molecule , chemistry , molecular orbital , computational chemistry , physics , quantum mechanics , mathematics , pure mathematics , electron
The CASSCF method has been applied to some excited states of the BO molecule. Only portions of the full potential curves could be obtained with the help of the usual two‐step procedure. It was possible to complete the curves and to consider other excited states by using an averaged field technique. In this approach the energies were computed with orbitals that were self‐consistently determined with first‐ and second‐order density matrices averaged over several states.