ECP60MDF


Click here for full thread
Forum Vet
5:14:22 PM PDT - Wed, Jun 1st 2011
Hi Bryne,

All the basis sets that are available in NWChem are listed at http://bse.pnl.gov . This is our source of basis sets, and you can use the naming convention there to just get the basis set from the NWChem library. For gold, most of the ECPs come from the Stuttgart group, so yes the contraction coefficients should be the same.

Thanks,

Bert


Quote:Brynetan May 19th 11:59 pm
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