Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems-Reference-Cited by-同舟云学术

Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

Published:2018-11-27 Issue:1 Volume:15 Page:141-153
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Qingchun¹,Zou Jingxiang¹,Xu Enhua²,Pulay Peter³^ORCID,Li Shuhua¹^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, P. R. China

2. Graduate School of Science, Technology, and Innovation, Kobe University, Nada-ku, Kobe 657-8501, Japan

3. Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, United States

Funder

Ministry of Education of the People's Republic of China

Arkansas Biosciences Institute

Natural Science Foundation of Jiangsu Province

National Natural Science Foundation of China

National Institute of General Medical Sciences

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00854

Reference114 articles.

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4. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

5. Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry

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