NMR shieldings from sum-over-states density-functional-perturbation theory: further testing of the "Loc.3" approximation
NMR shieldings from sum-over-states density-functional-perturbation theory: further testing of the "Loc.3" approximation
A study was performed not only to assess the role of the "Loc.3" approximation as the physical basis of SOS-DFPT, but also to establish its capability in the NMR shielding constants calculation compared to the most recent and promising functionals for NMR sheilding constant calculations [MKS(B97-1), B3LYPGGA0.05, PBEO, and SIC-VWN]. In order to accomplish this objective, 25 small organic and inorganic molecules were chosen to test the "Loc.3" approximation, first against the "traditional" SOS-DFPT approximations and then against MKS(B97-1), B3LYPGGA0.05, PBEO, and SIC-VWN. The resultant data were analyzed in detail.
6758-6768
Fadda, Elisa
11ba1755-9585-44aa-a38e-a8bcfd766abb
Casida, Mark E.
c306b005-9a6c-4982-9ad0-f1adfd64a70f
Salahub, Dennis R.
37c22e77-e2a6-4ca2-a529-001c4aba9c1c
15 April 2003
Fadda, Elisa
11ba1755-9585-44aa-a38e-a8bcfd766abb
Casida, Mark E.
c306b005-9a6c-4982-9ad0-f1adfd64a70f
Salahub, Dennis R.
37c22e77-e2a6-4ca2-a529-001c4aba9c1c
Fadda, Elisa, Casida, Mark E. and Salahub, Dennis R.
(2003)
NMR shieldings from sum-over-states density-functional-perturbation theory: further testing of the "Loc.3" approximation.
Journal of Chemical Physics, 118 (15), .
(doi:10.1063/1.1561047).
Abstract
A study was performed not only to assess the role of the "Loc.3" approximation as the physical basis of SOS-DFPT, but also to establish its capability in the NMR shielding constants calculation compared to the most recent and promising functionals for NMR sheilding constant calculations [MKS(B97-1), B3LYPGGA0.05, PBEO, and SIC-VWN]. In order to accomplish this objective, 25 small organic and inorganic molecules were chosen to test the "Loc.3" approximation, first against the "traditional" SOS-DFPT approximations and then against MKS(B97-1), B3LYPGGA0.05, PBEO, and SIC-VWN. The resultant data were analyzed in detail.
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Published date: 15 April 2003
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Local EPrints ID: 499932
URI: http://eprints.soton.ac.uk/id/eprint/499932
ISSN: 0021-9606
PURE UUID: a3f5d5c0-4850-4edc-bb42-cc1c38317de7
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Date deposited: 08 Apr 2025 16:51
Last modified: 09 Apr 2025 02:09
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Author:
Elisa Fadda
Author:
Mark E. Casida
Author:
Dennis R. Salahub
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