Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
نویسندگان
چکیده
منابع مشابه
Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
The accuracies of the excited-state dipole and quadrupole moments obtained by TD-DFT are assessed by considering 16 different exchange-correlation functionals and more than 30 medium and large molecules. Except for excited-state presenting a significant charge-transfer character, a relatively limited dependency on the nature of the functional is found. It also turns out that while DFT ground-st...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.6b00498