G92/DFT: spurious integrated density
- From: nash
&$at$& chem.wisc.edu (John R. Nash)
- Subject: G92/DFT: spurious integrated density
- Date: Wed, 6 Jul 1994 11:18:59 -0500
I have been using G92/DFT to run density functional calculations on
organometallics (using BLYP/LANL1DZ). On a number of occasions, G92/DFT
gives me a "spurious integrated density" error while doing the SCF.
going to a finer grid (Int=FineGrid in the route card) solves the problem,
but not always. The release notes that I have do not mention this error
message -- I would be interested in the experiences of others in dealing
with this problem.
Thanks in advance,
-===-John R. Nash-==-nash &$at$& chem.wisc.edu-==-UW-Madison Chem. Dept-===-