Turbomole interface

Difference between revisions from 2010/07/08 10:23 and 2010/07/08 10:16.
Interface to the [Turbomole package|http://www.turbomole.com/] (Commercial).

!Use of custom basis set
To use basis set not included in Turbomole's library:
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|https://bse.pnl.gov/bse/portal]. 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.
# check if the basis is included in Cuby (see the list at the end of the page). If so,
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