Questions tagged [turbomole]

Questions concerning the software TURBOMOLE.

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Calculate FF interaction energy of small molecular dimers

I have a set of molecular dimers (~25 atoms) for which DFT-D3 interaction energies are calculated by Psi4 and Turbomole program. Now I want to compare these values against Force-Field methods like UFF/...
17
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2answers
213 views

Understanding the difference between Dunning and Karlsruhe basis sets

I have heard that TURBOMOLE works extremely fast (even compared to MOLPRO) with def2 basis sets, but is slow if Dunning basis sets are used. What is it about def2 basis sets that allows calculations ...