LVGVCALC
LVGVCALC = .TRUE. | .FALSE.
Default: LVGVCALC = .TRUE.
WARNING: under construction. Description: LVGVCALC calculates the two-center contributions to the chemical shift tensor.
When performing a chemical shift calculation and setting LVGVCALC to true the orbital magnetic susceptiblity is calculated using vGv approximation. The standard pGv susceptibility [1] is also calculated. Whether the vGv or pGv result is applied in the calculation of the CSA tensor is controlled by LVGVAPPL.