The IPEA dilemma in CASPT2
Author:
Affiliation:
1. Institute of Theoretical Chemistry
2. Faculty of Chemistry
3. University of Vienna
4. 1090 Vienna
5. Austria
Abstract
We show that the use of the IPEA correction in CASPT2 for excited state calculations of organic chromophores is not justified.
Funder
Austrian Academy of Sciences
Universität Wien
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/SC/C6SC03759C
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