Performance of DFT methods in the calculation of optical spectra of chromophores

Jan Andzelm*, Adam Rawlett, Joseph Dougherty, Niranjan Govind, Roi Baer

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Scopus citations

Abstract

We present electronic structure calculations on the ultraviolet/visible (UV-Vis) spectra of highly active pushpull chromophores. In particular, we have implemented and applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. We have implemented this functional in the NWChem program package. The UV-Vis spectra obtained with the BNL functional are found to be superior compared with other density functional theory (DFT) functionals. The method captures the charge-transfer states particularly well while the π-π * excitations are less accurate. Consideration of the chromophore conformations also improves the strength of the π-π * excitations.

Original languageAmerican English
Title of host publication2008 Proceedings of the Department of Defense High Performance Computing Modernization Program
Subtitle of host publicationUsers Group Conference - Solving the Hard Problems
Pages235-240
Number of pages6
DOIs
StatePublished - 2008
Event2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems - Seattle, WA, United States
Duration: 14 Jul 200717 Jul 2007

Publication series

Name2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems

Conference

Conference2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems
Country/TerritoryUnited States
CitySeattle, WA
Period14/07/0717/07/07

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