Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
نویسندگان
چکیده
منابع مشابه
Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model.
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 aceton...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00370