Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states-Reference-Cited by-同舟云学术

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

Published:2020 Issue: Volume:224 Page:333-347
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Pernal Katarzyna¹²³⁴^ORCID,Gritsenko Oleg V.¹²³⁴⁵

Affiliation:

1. Institute of Physics

2. Lodz University of Technology

3. PL-90-924 Lodz

4. Poland

5. Section Theoretical Chemistry

Abstract

In this work we show that the presence of covalent and ionic configurations in a wavefunction gives rise to spatial regions where the effects of suppression and enhancement of correlation energy, respectively, dominate.

Funder

Narodowe Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00050G

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