Subject: Re:DFT/spurious integrated densities

From: <[email-masked]>
Date: Tue, 28 Nov 95 13:20:51 +0100

Hi,

few weeks ago i struggle over the same problem. 
I got the tip to add the keywords

SCF=NoVarACC INT=FineGrid

which work in ca. 90% of all cases (using B3LYP). 
The first is not fully known to me (didn't find the keyword in the
g92 manual), but i think it enhance the accuracy of the integrals
or is related to this point, the second point results in better
numerics while integration. Don't take it for good, i'm just a
starter...
If this doesn't work, then a slight alteration of the geometry helps 
sometime (nearly in all remaining cases).

Bernhard Eck