Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 126, Issue: 2, Page: 024111
2007
- 13Citations
- 8Captures
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Article Description
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. © 2007 American Institute of Physics.
Bibliographic Details
AIP Publishing
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