Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors.

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
09 Mar 2021
Historique:
pubmed: 9 2 2021
medline: 9 2 2021
entrez: 8 2 2021
Statut: ppublish

Résumé

Localization of molecular orbitals finds its importance in the representation of chemical bonding (and antibonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia,

Identifiants

DOI: 10.1021/acs.jctc.0c00964 PMID: 33555866
pubmed: 33555866
doi: 10.1021/acs.jctc.0c00964
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

1337-1354

Auteurs

Bruno Senjean (B)

Instituut-Lorentz, Universiteit Leiden, P.O. Box 9506, 2300 RA Leiden, The Netherlands.
ORCID: 0000-0003-1706-015X

Souloke Sen (S)

Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

Michal Repisky (M)

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
ORCID: 0000-0003-0776-4137

Gerald Knizia (G)

Department of Chemistry, The Pennsylvania State University, University Park, State College, Pennsylvania 16802, United States.
ORCID: 0000-0002-7163-4823

Lucas Visscher (L)

Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
ORCID: 0000-0002-7748-6243

Classifications MeSH