TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: lyzhu on January 13, 2009, 11:44:39 PM

Title: TPSS calculation for vibratioanl freqency
Post by: lyzhu on January 13, 2009, 11:44:39 PM

How to use TPSS functional to calculate vibratioanl freqency in Turbomole? I tried to use Aoforce module, but it failed. In the Turbomole manual, it is said " The Aoforce code has presently a number of limitations one should be aware of:The functionals TPSS and TPSSh are not yet implemented." How about NumForce? Did it work for TPSS vibratioanal calcualtion?

Thanks

Lingyun

Title: Re: TPSS calculation for vibratioanl freqency
Post by: uwe on January 14, 2009, 11:29:02 AM

Hi,

NumForce works with TPSS.

Turbomole 6.0 will support TPSS for vibrational frequency calculations with aoforce.

Regards,

Uwe

Title: Re: TPSS calculation for vibratioanl freqency
Post by: lyzhu on January 14, 2009, 04:38:35 PM

Thank you for the reply!
Is it possible to use ridft for TPSS NumForce calculation?  How to write the command? " NumForce -ri >gsf.out" ?
Another question is that in Turbomole 5.10 version, can I use DFT+D to calculate the vibrational freqency?

lyzhu