Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

摘要

This work presents an extension of the linear response TDDFT/EFPmethod to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantumchemistry 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.