LVGVAPPL: Difference between revisions
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Latest revision as of 15:51, 3 March 2025
LVGVAPPL = .TRUE. | .FALSE.
Default: LVGVAPPL = .FALSE.
Description: LVGVAPPL determines whether the vGv orbital magnetic susceptibility is applied in the calculation of the CSA tensor.
LVGVAPPL is available as of VASP.6.4.0.
When performing a chemical shift calculation the standard pGv susceptibility is used to calculate the contribution to the CSA tensor by default. This can be overruled with LVGVAPPL. In case LVGVAPPL is true, the vGv susceptibility is applied for the calculation of the contribution to the CSA tensor. For details see LVGVCALC.