SPH with DFT

[acd81]

Dear All,

I was wondering as to whether is ot possible to combine the single-point-hessian (SPH) method implemented in xtb with a decent DFT methodology (which obviously isn't implemented in xtb). It would require employing xtb as a driver for a QC program like ORCA or Turbomole ??

Any assistance would be greatly appreciated.

Thanks, Pitti

[cplett]

Hi, In case the question is still up-to-date: there is currently the possibility to perform the SPH calculations with DFT functionals by using xtb as a driver for Turbomole. Therefore, a Turbomole input (control file) has to be present in your working directory, containing the setting for the DFT calculations. Then, xtb can be invoked with "xtb --tm --bhess" and the SPH calculation with DFT will be performed.