Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
Author:
Affiliation:
1. Department of Chemistry
2. Chemical Theory Center, and Supercomputing Institute
3. University of Minnesota
4. Minneapolis
5. USA
Abstract
MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.
Funder
National Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05156E
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4. The Red CN Band System
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