Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method

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2014-01-01
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Zahariev, Federico
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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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The following article appeared in Journal of Chemical Physics 140 (2014): 18A523, and may be found at doi:10.1063/1.4867271.

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Wed Jan 01 00:00:00 UTC 2014
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