xtb and Turbomole - Githubissues

grimme-lab / xtb_docs

https://xtb-docs.readthedocs.io/en/latest/

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xtb and Turbomole #27

Closed mhrmsn closed 4 years ago

mhrmsn commented 4 years ago

I think Turbomole can be added to the list of quantum chemistry programs that are interfaced to xtb. It's available in version 7.4.1.

awvwgk commented 4 years ago

Turbomole support was always native in xtb, with the --grad flag the printout is jobex compatible. The only minor issue is to get the control file for statpt.

mhrmsn commented 4 years ago

Yes, I was referring to the possibility of running xtb directly from within Turbomole now by setting $tb in the control file and running jobex -level xtb (which might be slightly more convenient in some cases). I think this was added in Turbomole 7.4 and is documented in the 7.4.1 manual.