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

نویسندگان

  • Federico Zahariev
  • Mark S Gordon
چکیده

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.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 140 18  شماره 

صفحات  -

تاریخ انتشار 2014