Hello Users,

I'm trying to calculate vibrational frequencies with MS-DMol3 4.3 but it fails. For some reason when it begins the frequency part the SCF iterations does not converged.

The geometry I used is previously optimized.

I have successfully done this calculation with previous MS-DMol3 version (4.0, 4.1), but something is going wrong in 4.3.

If anyone can help me, it would be appreciated.

Thanks!

Juan A. Santana

Chemistry Department
University of Puerto Rico, PR, USA