Subject: Problems with gaussian 03 and freqchk

From: Jim Pfaendtner <pfaendtner-.at.-northwestern.edu>
Date: Mon, 21 Feb 2005 14:36:41 -0600

Hi all,

I have Gaussian 03 installed on a PIII with 32-bit binaries and an AMD
Opteron with 64-bit binaries.  Both machines run redhat enterprise r3
for their OS.

If I run freqchk on the 64-bit computers I can use it no problem and
there are no errors.

Running freqchk on the 32-bit computers gives results like this:

                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                      nan                nan                nan
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             34.068
 Rotational               0.889              2.981             11.812
 Vibrational                nan                nan                nan
 Vibration  1               nan                nan                nan

Has anyone had any experience with this?

The 32-bit machines have g98 and g03 installed, but we have a simple
script which sources the right login file/directories to switch between
the two installations.  Freqchk with g98 works on 32-bit, but I don't
think it's an issue with the dual-install.

thanks a lot,
Jim