Turbomole interface

Interface to the Turbomole package (Commercial).

Use of custom basis set

To use basis set not included in Turbomole's library, a basis can be provided in a file using keyword tm_basis_file. You can get the basis in Turbomole format from basis set exchange website. However, this file has to be edited to work with Turbomole: there should be only one space between element and the name of the basis set.

Some basis sets obtained this way are distributed with cuby, see the directory data/basis_sets.

Keywords

charge
basisset
tm_level
functional
dft_grid
auxiliary_basis
tm_basis_file
mem
atomic_charges_method
scf_cycles
scf_limit
levelshift
solvent_model
solvent_epsilon
tm_delmos
tm_marij
parallel
use_old_results
energy_decomposition