SDD basis set

Started by genneth9, October 14, 2012, 02:10:04 PM

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genneth9

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?

Turboooo

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."

Arnim

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

Cheers,

Arnim