6533b838fe1ef96bd12a4e64
RESEARCH PRODUCT
Quasi diabatic CASSCF state functions
Markus P. FülscherLuis Serrano-andréssubject
State functionChemistryExcited stateQuantum mechanicsOperator (physics)BiophysicsDiabaticPhysical and Theoretical ChemistryUnitary transformationCondensed Matter PhysicsWave functionAdiabatic processMolecular Biologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-03-20 | Molecular Physics |