partial charge after DFTB calculation
chenh... at gmail.com
Mon Jun 1 07:03:28 UTC 2009
Dear CP2k users,
Does anyone know how to obtain the atomic partial charges after a DFTB
calculation? As far as I understand, the DFTB Hamiltonian depends on the
atomic partial charges. So, additional post-SCF orbital analysis is not
necessary as in the regular DFT calculations. However, I could not find any
information about the charges in the cp2k output files.
Thank you in advance for your help.
Have a good day.
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