This section gives directives for the calculation of Nuclear Quadrupole Coupling Constants (NQCC). By default they are given in the EFG principal axis system.

Advanced options


Activate the calculation of NQCC in the cartesian axis system. If symmetry detection is activated, the molecule will be placed into the principal axis system of the moment of inertia tensor and centered at center of mass so that he NQCC will be given in that axis system, following the same axis convention used in Refs. [Bauder1997, Gaul2020, Soulard2006].

Default: Use the EFG principal axis system.