Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling-Reference-Cited by-同舟云学术

Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling

Published:2019-04-21 Issue:15 Volume:150 Page:154114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Zhou Xiaojun¹,Cao Zhanli²,Wang Fan¹^ORCID

Affiliation:

1. Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu, People’s Republic of China

2. School of Science, Xi’an University of Posts and Telecommunications, Xi’an 710121, People’s Republic of China

Funder

National Natural Science Foundation of China

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5088639

Reference106 articles.

1. T. Helgaker, inEncyclopedia of Computational Chemistry, edited by P. v. R. Schleyeret al.(Wiley, New York, 1998), p. 1157.

2. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy

3. Relativistic Hamiltonians for Chemistry: A Primer

4. Perspective: Relativistic effects

5. Relativistic Effects in Chemistry: More Common Than You Thought

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