Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: excited states.
The authors show that a recently proposed approach [J. Chem. Phys. 123, 084103 (2005)] for the inclusion of geometric constraints in semiclassical initial value representation calculations can be used to obtain excited states of weakly bound complexes. Sample calculations are performed for free and constrained rare gas clusters. The results show that the proposed approach allows the evaluation of excited states with reasonable accuracy when compared to exact basis set calculations.
Issack
Bilkiss B
BB
Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
Roy
Pierre-Nicholas
PN