Matgenix / turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
https://matgenix.github.io/turbomoleio/
GNU General Public License v3.0
19 stars 9 forks source link

Old dispersion not working anymore in Turbomole 7.5 #22

Open davidwaroquiers opened 2 years ago

davidwaroquiers commented 2 years ago

This is not a bug in turbomoleio itself.

As of Turbomole version 7.5 the $olddisp data group is not working anymore (although it is documented as working on the Turbomole website). Turbomole developers have been made aware of this fact and will in principle fix this bug. For turbomoleio versions 1.3 and higher, DFT-D1 (i.e. corresponding to $olddisp) is deactivated (until this is fixed in Turbomole itself). Tests are deactivated and an error is raised if the user tries to use DFT-D1 in the DefineRunner.

If in a future version of Turbomole, the old dispersion correction scheme is fixed, this will be reintroduced in a subsequent version of turbomoleio.