화학공학소재연구정보센터
Chemical Physics Letters, Vol.584, 58-62, 2013
Comparative assessment of density functionals for excited-state dipole moments
In this Letter, we report on the performance of density functionals in computing (pi, pi*) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The CC2 coupled-cluster model and a large, property-oriented basis set are used to determine the reference values. The preliminary results of calculations of geometric derivatives of dipole moment difference, between the (pi, pi*) excited state and the ground state, are also presented. (C) 2013 Elsevier B. V. All rights reserved.