Article
Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method
Journal of Chemical Physics
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2014
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.
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
Copyright Date
2014
Language
en
File Format
application/pdf
Citation Information
Federico Zahariev and Mark S. Gordon. "Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method" Journal of Chemical Physics Vol. 140 (2014) p. 1 - 10 Available at: http://works.bepress.com/mark_gordon/423/
The following article appeared in Journal of Chemical Physics 140 (2014): 18A523, and may be found at doi:10.1063/1.4867271.