TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: evgeniy on January 15, 2015, 12:08:10 PM

Title: Wich methods in TM support geometry optimization within non-Abelian point groups
Post by: evgeniy on January 15, 2015, 12:08:10 PM

Hello,

I wonder which methods implemented in TM support geometry
optimization within non-Abelian point groups. In paticular, I am
interested in MP2.

Vielen Dank!

Evgeniy

Title: Re: Wich methods in TM support geometry optimization within non-Abelian point groups
Post by: antti_karttunen on January 16, 2015, 07:10:03 PM

Hi,

It's difficult to give an exhaustive list since there are quite a few methods implemented in Turbomole nowadays. Definitely "basic" HF/DFT/TD-DFT handle non-abelian point groups very well (dscf/grad/ridft/rdgrad/escf/egrad). Of course there are always some exceptions...Since you are interested in MP2 optimizations, the ricc2 module does support non-abelian point groups at least for ground-state MP2 (at least the serial and OpenMP parallel versions, the MPI parallel version did not support them the last time I checked).

Best,
Antti

Title: Re: Wich methods in TM support geometry optimization within non-Abelian point groups
Post by: christof.haettig on October 01, 2015, 10:58:48 AM

The answer is:

HF and DFT with dscf/grad, ridft/rdgrad
MP2 with ricc2 (but not for MPI-parallel runs)