Nonlinear response time-dependent density functional theory combined with the effective fragment potential method.
This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Federico
F
Zahariev
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Mark S
MS
Gordon