[DFTB-Plus-User] keeping charges on selected atoms constant

Jakub Kaminski kaminski at caltech.edu
Tue Oct 30 00:24:42 CET 2012


Dear all,

is there a possibility in DFTB+ to perform calculations where I assign initial charges to some atoms and keep them frozen during SCC iterations, while optimizing remaining charges in the system? Maybe I overlooked, but I don't see such an option in manual. 

Best regards,
Jakub Kaminski


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