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Questions tagged [turbomole]

Questions concerning the software TURBOMOLE.

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6 votes
2 answers

Is there any way to read in orbitals from Turbomole into Q-Chem?

The lack of interoperability of quantum chemistry software is one of the main issues holding back the field. Unfortunately, not all programs implement every possible type of calculation, and often one ...
Susi Lehtola's user avatar
  • 19.7k
6 votes
0 answers

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

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
  • 964
17 votes
2 answers

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