CCL: query on NEDA

Probably because GBASIS = TZV does not choose aug-cc-pvtz.  I think you need to use GBASIS = ACCT for this.  Check the manual to be sure.

Hope this helps


2011/11/27 Darpan Aulakh darpan.aulakh2011** <>
I want to perform NEDA calculation for water dimer at B3LYP/aug-cc-pvtz level using the B3LYP/aug-cc-pvtz optimized geometry.  I have NBO 5.9 running on Gamess. I have performed this calculation using the keyword GBASIS = TZV but the results dont match with the reported ones. Sir please let me know if any other keyword is also to be used???