Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory-Reference-Cited by-同舟云学术

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Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory

Published:2024 Issue: Volume: Page:
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Guo Yang¹^ORCID,Pernal Katarzyna²^ORCID

Affiliation:

1. Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, China

2. Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005 Lodz, Poland

Abstract

We develop a spinless formulation of AC0 based on the Dyall Hamiltonian and provide a detailed comparison between AC0 and NEVPT2 approaches.

Funder

National Natural Science Foundation of China

Shandong University

Narodowym Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/FD/D4FD00054D

Reference106 articles.

1. Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

2. Correlation Energy in Atomic Systems. IV. Degeneracy Effects

3. Multi-Configuration Self-Consistent-Field Theory

4. MolecularMC-SCF calculations

5. MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem

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