On Mon, Nov 28, 2011 at 6:51 AM,
Victor Rosas Garcia rosas.victor^
gmail.com <owner-chemistry|,|ccl.net> wrote:
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
Victor
2011/11/27
Darpan Aulakh darpan.aulakh2011**
gmail.com <owner-chemistry/a\ccl.net>
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???