Subject: IPCM convergence problems

From: "Jennifer L Radkiewicz" <[email-masked]>
Date: Tue, 12 Nov 2002 13:45:19 -0500

Dear all,

I am having trouble using the IPCM  method in Gaussian98 and have been
unable to get a response from Gaussian itself. One single point job uses
IPCM with MP2/6-311G** and MP2/6-31G* optimized gas phase geometries. The
calculation eventually reaches a point where the MaxDiff starts to diverge
during the Tomasi Approximation II section. The energy had been steadily
decreasing up until this point. Three other calculations done on the same
molecule but different conformations had no problem converging. Does anyone
know a way to correct this problem?

For another system, I am again having problems with IPCM. This time with
B3LYP/6-31+G*. In this case, the calculation appears to get stuck in a loop
and does not converge. There was no problem with these calculations when
B3LYP/6-31G* was used. Any suggestions?

Thank you for any help you can provide,

Jennifer Radkiewicz
Assistant Professor
Old Dominion University
[email-masked]