Variations of the Hartree–Fock fractional-spin error for one electron-Reference-Cited by-同舟云学术

Variations of the Hartree–Fock fractional-spin error for one electron

Published:2021-08-07 Issue:5 Volume:155 Page:054107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Burton Hugh G. A.¹^ORCID,Marut Clotilde²^ORCID,Daas Timothy J.³^ORCID,Gori-Giorgi Paola³^ORCID,Loos Pierre-François²^ORCID

Affiliation:

1. Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, United Kingdom

2. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France

3. Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands

Funder

H2020 European Research Council

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0056968

Reference96 articles.

1. Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions

2. Pairing and general spin orbitals

3. P.O. Löwdin and I. Mayer, in Simple Theorems, Proofs, and Derivations in Quantum Chemistry (Academic Press, 1992), pp. 79–114.

4. Some comments on the general Hartree—Fock method

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