TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: genneth9 on October 14, 2012, 02:10:04 PM

Title: SDD basis set
Post by: genneth9 on October 14, 2012, 02:10:04 PM

Because I'm having trouble calculating some transition states with Gaussian, I would like to try them with Turbomole. In Gaussian I was using the Stuttgart/Dresden basis sets with ecp's for rhodium and phosphorous (SDD and SDDAll in Gaussian respectively). However, these do not seem to be available in Turbomole (or at EMSL for that matter).

Is there a way to use them anyway, or if not, can you recommend something similar?

Title: Re: SDD basis set
Post by: Turboooo on March 15, 2013, 05:56:27 PM

I've never done it before, but in the TURBOMOLE Tutorial V 6.3 is explained how to do it, in the chapter "A basis set library of your own."

Title: Re: SDD basis set
Post by: Arnim on March 20, 2013, 10:22:07 AM

Hi!

If these basis sets are not available on EMSL, you could look for them directly on the page of the Stuttgart group.
http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.html (http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.html)

Cheers,

Arnim