Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2014

Journal or Book Title

Journal of Chemical Physics

Volume

140

First Page

1

Last Page

10

DOI

10.1063/1.4867271

Abstract

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.

Comments

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

Rights

Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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