Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
13 May 2021
13 May 2021
Historique:
pubmed:
29
4
2021
medline:
29
4
2021
entrez:
28
4
2021
Statut:
ppublish
Résumé
Building chemical models from state-of-the-art electronic structure calculations is not an easy task, since the high-dimensional information contained in the wave function needs to be compressed and read in terms of the accepted chemical language. We have already shown (
Identifiants
pubmed: 33909423
doi: 10.1021/acs.jpca.1c01689
pmc: PMC8900138
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4013-4025Références
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