Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities.
DFT
Electric dipole polarisability
Molecular property density
Specific optical rotation power
Standard response
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
15 May 2024
15 May 2024
Historique:
revised:
09
05
2024
received:
26
02
2024
accepted:
15
05
2024
medline:
15
5
2024
pubmed:
15
5
2024
entrez:
15
5
2024
Statut:
aheadofprint
Résumé
A time-dependent method has been developed to solve the standard response equation for the calculation of dynamic molecular property densities, endowed with the characteristic of being origin-invariant, entirely in the atomic orbital basis at both HF and DFT level of theory. The method has been tuned in particular for the calculation of origin-independent electric dipole polarizability density and specific rotation power density. Some demonstrations are given for the hexabenzocoronene molecule and the Tröger base.
Identifiants
pubmed: 38747090
doi: 10.1002/cphc.202400203
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202400203Informations de copyright
© 2024 Wiley‐VCH GmbH.