From nash@chem.wisc.edu Wed Jul 6 13:46:19 1994 Received: from fozzie.chem.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.9/930601.1506) id MAA29613; Wed, 6 Jul 1994 12:15:55 -0400 Received: by fozzie.chem.wisc.edu; id AA12419; 5.57/42; Wed, 6 Jul 94 11:17:04 -0500 Message-Id: <9407061617.AA12419@fozzie.chem.wisc.edu> X-Sender: nash@fozzie.chem.wisc.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 6 Jul 1994 11:18:59 -0500 To: chemistry@ccl.net From: nash@chem.wisc.edu (John R. Nash) Subject: G92/DFT: spurious integrated density Hello all, 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. Often, 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 nash -===-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-===-