TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: jbaltrus on July 10, 2012, 08:58:16 PM

Title: low negatives in aoforce: a dispersion problem?
Post by: jbaltrus on July 10, 2012, 08:58:16 PM
I am getting tremendous problems with aoforce. That is, I am getting low negative frequencies in the output no matter what whereas I am not getting those if I calculate frequencies with NumForce. I was wondering if this is some sort of issue with aoforce not being able to treat dispersion, I vaguely remember older topics where that was discovered (aoforce not tratine dispersion)

I would also like to submit aoforce output but there is no sensible way to compres it to less than 200 kb

thanks

Jonas