[Pw_forum] NMR_shifts_selected_atoms

[Kai Trepte]

Hello everyone,

is it somehow possible to use the gipaw module for the calculation of NMR
chemical shifts only on some atoms instead of all atoms in the system?
Thus is there some keyword to restrict the evaluation of the chemical
shifts to specific atoms in order to reduce calculation time?

Best regards,
Kai Trepte


Kai Trepte
Technische Universität Dresden
Theoretische Chemie
Bergstraße 66b
01062 Dresden