Questions tagged [turbomole]

Questions concerning the software TURBOMOLE.

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6 votes
0 answers
89 views

Transition dipole moment derivative TURBOMOLE [closed]

I am trying to calculate transition dipole moment derivatives using Turbomole 7.3. For some reason, and although I think I included the neccessary keywords to perform such a calculation, they are not ...
Paul Logan's user avatar
8 votes
0 answers
123 views

Calculate FF interaction energy of small molecular dimers [closed]

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/...
Pro's user avatar
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17 votes
2 answers
844 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 ...
Eugene Chybisov's user avatar