TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: Dempsey on November 23, 2021, 12:08:28 PM

Title: NumForce module with direct SCF DFT methods
Post by: Dempsey on November 23, 2021, 12:08:28 PM
Hi,

I'm a new Turbomole user and I've been having trouble getting the aoforce module to run with COSMO. I switched over to NumForce and found that NumForce calculations only run with RI-DFT. This could be a problem for me as I want to use the PBE0 functional which doesn't work well with RI-DFT and thus I'm in this situation where I need direct SCF + COSMO + NumForce/aoforce but I cannot have it all.

Is it intentional that the NumForce module only works for RI-DFT i.e. "NumForce -ri > force.out" or should it work with direct SCF methods too?


Title: Re: NumForce module with direct SCF DFT methods
Post by: antti_karttunen on November 23, 2021, 09:28:15 PM
Hi,

It is true that NumForce+COSMO runs only with ridft (not dscf). But you can use PBE0 functional with ridft just fine (unless you are using some rather old version of TM). Just turn on ri in define and ridft will run PBE0 calculations fine (control file will have the $rij keyword). Some more details in this white paper: https://arxiv.org/pdf/1610.07779.pdf (https://arxiv.org/pdf/1610.07779.pdf)

Best,
Antti