TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: fkreu on July 09, 2020, 01:41:07 PM

Title: Egrad with TPSSH-functional
Post by: fkreu on July 09, 2020, 01:41:07 PM

Hi,

I found in Turbomole 7.4 dircetory the file DFT-functionals.xml. There exgrad<1> is for TPSSH, which means that TPSSH is available for modul egrad. But the outfile say that  meta gga is not yet implemented in egrad.

Regards

Florian

Title: Re: Egrad with TPSSH-functional
Post by: Arnim on July 14, 2020, 05:44:52 PM

Hi,
that is available in version 7.5 and newer.

Cheers,
Arnim