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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 6
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Original Articles

Quasi diabatic CASSCF state functions

MARKUS P. FÜLSCHER Department of Theoretical Chemistry, Lund University, Chemical Center, POB 124, S-221 00, Lund, Sweden
&
LUIS SERRANO-ANDRÉS Departamento de Química Física, Instituto de Ciencia Molecular, Universitat de València, Dr. Moliner 50, Burjassot, E-46100, Valencia, Spain
Pages 903-909 | Received 22 Jul 2001, Accepted 01 Oct 2001, Published online: 25 Nov 2009
 
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Abstract

A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.

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