ECP60MDF


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Hi,
     My name is Bryne and I'm new to this forum. Currently, I'm trying to implement the above-mentioned effective core potential(ECP) for Au atom/cluster DFT calculations. Does anyone know whether the contraction coefficient for the ECP defined in the NWchem manual is the same as the one (A(i)) listed in the readme file of the Stuttgart group [1] ? Thank you very much for your help.


[1] http://www.theochem.uni-stuttgart.de/cgi-bin/pseudopotentiale.pl?language=en,job=getreadme

Regards