Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives-Reference-Cited by-同舟云学术

Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives

Published:2019 Issue:26 Volume:21 Page:14063-14072
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tew David P.¹²³^ORCID,Hättig Christof⁴⁵⁶³^ORCID,Graf Nora K.⁴⁵⁶³

Affiliation:

1. Max Planck Institute for Solid State Research

2. 70569 Stuttgart

3. Germany

4. Quantum Chemistry Group

5. Ruhr-Universität Bochum

6. 44780 Bochum

Abstract

Analytic second nuclear derivatives for excited electronic state energies have been implemented for RI-CC2, CIS(D) and ADC(2) models and used in VPT2 calculations of excited state frequencies.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06952B

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