LVGVCALC: Difference between revisions
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WARNING: under construction. | WARNING: under construction. | ||
Description: {{TAG|LVGVCALC}} calculates the two-center contributions to the chemical shift tensor. | Description: {{TAG|LVGVCALC}} calculates the two-center contributions to the chemical shift tensor. | ||
{{TAG|LVGVCALC}} is available as of VASP.6.4.0. | |||
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When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG|LVGVAPPL}}. | When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG|LVGVAPPL}}. | ||
The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/> | The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/> | ||
In VASP its ultra-soft generalization is used.<ref name="dewijs:jcp:18"/> | |||
== Related tags and articles == | == Related tags and articles == | ||
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<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref> | <ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref> | ||
<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref> | <ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref> | ||
<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref> | |||
</references> | </references> | ||
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[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
Revision as of 13:21, 16 February 2023
LVGVCALC = .TRUE. | .FALSE.
Default: LVGVCALC = .TRUE.
WARNING: under construction. Description: LVGVCALC calculates the two-center contributions to the chemical shift tensor.
LVGVCALC is available as of VASP.6.4.0.
When performing a chemical shift calculation the standard pGv susceptibility[1] is calculated and used in the calculation of the CSA tensor. When LVGVCALC is true, the magnetic susceptibility is also calculated with the vGv approximation. Whether the vGv or pGv result is applied in the calculation of the CSA tensor is controlled by LVGVAPPL.
The vGv expression for the orbital susceptibility was introduced by d'Avezac et al.[2] In VASP its ultra-soft generalization is used.[3]