Author Topic: BSSE in TMoleX?  (Read 4025 times)

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BSSE in TMoleX?
« on: September 05, 2023, 06:05:41 PM »

I am (relatively) new to Turbomole, and so far have been only able to run it under TmoleX on my Macs. I am using CC2 and ADC(2) to calculate electronic excitation energies (for a diatomic molecule=BaF in my case, surrounded by some Ar atoms). I would like to apply BSSE, to be able to compute shifts in the transition energies including BSSE. The manual says that the charge of the neighbour atoms (Ar in my case) should be set to zero. (In molpro I can specify "dummy,Ar" which does the trick to compute BaF, e.g., in MRCI while using the Ar basis functions).

Trying to override the charge in the TmoleX interface doesn't work, and manipulating the control file (as suggested in the tutorial) doesn't seem to work either.

Any suggestions?

(I should learn how to install Turbomole to run from the command line, I know there are bsse tools for that, but I do like TmoleX)