Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach-Reference-Cited by-同舟云学术

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

Published:2022 Issue:35 Volume:24 Page:20728-20741
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Arias-Martinez Juan E.¹²^ORCID,Cunha Leonardo A.¹²^ORCID,Oosterbaan Katherine J.¹,Lee Joonho³^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

3. Department of Chemistry, Columbia University, New York 10027, USA

Abstract

A proper treatment of orbital relaxation and correlation, while addressing spin contamination and the shortcomings of the CVS, allows ΔCCSD to reach errors smaller than 0.5 eV compared to experimental X-ray absorption excitation energies.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01998A

Reference107 articles.

1. Towards coherent X-ray free-electron lasers

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4. U1 snRNP regulates cancer cell migration and invasion in vitro

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