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Digitale Medien

A direct procedure for the evaluation of solvent effects in MC-SCF calculations (1999)

Cossi, Maurizio ; Barone, Vincenzo

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 111 (1999), S. 5295-5302

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: We extended the polarizable continuum solvation model to multi-configurational complete active space as implemented in the Gaussian program. The present formulation allows energy and gradient computations in a unified approach for closed and open shell systems: in this work we present the formal derivation and check the results with energy calculations and geometry optimizations in solution, for ground and excited electronic states. © 1999 American Institute of Physics.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.479788

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