Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3291026
Keywords
excited states; liquid theory; organic compounds; polarisability; SCF calculations; solvent effects
Funding
- Norwegian Research Council [179568/V30]
- YFF [162746/V00]
- Nanomat Program [158538/431]
- Norwegian Supercomputing
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The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an acetonitrile and dioxane solvent. The calculated excited-state polarizabilities are compared to results obtained from the linear response function of the explicitly optimized excited states.
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