TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: nesquik91 on July 16, 2020, 07:58:00 AM

Title: MP2 for woelfling-job?
Post by: nesquik91 on July 16, 2020, 07:58:00 AM

Dear all,

Is it possible to run woelfling-job script with MP2 instead of scf module?
I found mpgrad module in the bin file, so, it might be possible I guess..

Title: Re: MP2 for woelfling-job?
Post by: Arnim on July 29, 2020, 10:39:42 AM

Hi there,

please use the ricc2 module to perform MP2 calculations, see the manual for details.
The mpgrad module more for testing purposes, not for applications.

if you run
woelfling-job -h
you can the a list of supported combinations of modules for energy and gradient calculations. ricc2 can be used.

Cheers,
Arnim