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

作者：Zahariev Federico^*; Gordon Mark S

来源：Journal of Chemical Physics, 2014, 140(18): 18A523.

DOI：10.1063/1.4867271

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.

• 出版日期2014-5-14