A correlation–relaxation-balanced direct method at the second order perturbation theory for accurate ionization potential predictions-Reference-Cited by-同舟云学术

A correlation–relaxation-balanced direct method at the second order perturbation theory for accurate ionization potential predictions

Published:2020 Issue:39 Volume:22 Page:22342-22348
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gu Yonghao¹²³⁴⁵,Xu Xin¹²³⁴⁵^ORCID

Affiliation:

1. Collaborative Innovation Center of Chemistry for Energy Materials

2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials

3. Ministry of Education Key Laboratory of Computational Physical Sciences

4. Department of Chemistry

5. Fudan University

Abstract

With almost no extra computational cost after a normal MP2 procedure, the CRB-MP2 method proposed here yields high quality valence and core IPs for a wide range of species.

Funder

National Natural Science Foundation of China

Science Challenge Project

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03430D

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