RagnarB83
Turbomole input
Many thx for providing the code!
Do you have a Turbomole input example? Preferably DFT with ECP?
Hi, the Turbomole interface unfortunately has yet to be properly finished and documented. I will try to get a working version going this week.
OK, I fixed the interface so that it works now in very basic fashion for simple DFT calculations. If you want to try it out, check out the NEW branch of ASH and it will work.
To use, first make sure Turbomole is loaded in your shell environment. This is what I do: export TURBODIR=/data-hdd/PROGRAMS/TmoleX2024/TURBOMOLE source /data-hdd/PROGRAMS/TmoleX2024/TURBOMOLE/Config_turbo_env
This is sufficient for ASH to find Turbomole binaries automatically, setup the serial/parallel environment, which is usually the best way.
Here is a basic example for how to run a DFT calculation. If you use the recommended def2 basis set family things should be relatively straightforward and ECPs should work automatically:
frag = Fragment(databasefile="hexane.xyz", charge=0, mult=1)
theory = TurbomoleTheory(functional="b3-lyp", basis="def2-SVP", jbasis="def2-SVP", parallelization="SMP", numcores=4)
#Optimizer(theory=theory, fragment=frag)
Singlepoint(theory=theory, fragment=frag)
Functional names follows Turbomole naming syntax, same for basis sets. parallelization can be "SMP" or "MPI", both will use what you put in numcores. If you set numcores=1 then parallelization is turned off.
The interface is experimental and is lacking a lot of features and no support for things like QM/MM at the moment. In principle it works for basic DFT calculations and can be used for optimizations, scans, NEB, numerical frequencies, MD etc. within ASH.
It will only be documented once I am happy with it and it has been tested well.
If you want to help out, let me know about any failures, bugs or feature requests.
The Turbomole interface has been documented: https://ash.readthedocs.io/en/latest/Turbomole-interface.html
Be aware that the interface has not been well tested. Anyone attempting to use it, please report back.