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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
