Subject: Optimization of 2D molecules

From: Genzo Tanaka <[email-masked]>
Date: Mon, 24 Mar 2003 15:49:03 -0500

Hi all,

I encountered several times the floating point exception (signal 8)
error for optimization of linear and/or flat molecules (CO2, naphthalene
analogs) in Gaussian 98 on Cray T3E. Methods included PM3 as well as DFT
(b3lyp/6-31G*).
For CO2, we can fix the angle to 179.999..., but it is not a good idea.
Does anybody know how to work around this?

Your suggestions are welcome.

Thanks,

Genzo Tanaka