TURBOMOLE Users Forum

Forum General => TURBOMOLE Forum General => Topic started by: brijesh on October 30, 2019, 08:58:19 am

Title: DRC -i with RI-MP2
Post by: brijesh on October 30, 2019, 08:58:19 am
Hi All,

I have located the transition state for a system using RI-MP2 method. Can I do DRC -i calculation using the RI-MP2 method?

Thanks in advance.
Best Regards,
Brijesh
Title: Re: DRC -i with RI-MP2
Post by: Arnim on November 02, 2019, 10:37:54 am
Hi Brijesh,

yes, that is possible. You have to do the RI-MP2 calculation with the ricc2 module.
Also, a NumForce run has to be done before the DRC job.

Cheers,
Arnim
Title: Re: DRC -i with RI-MP2
Post by: brijesh on November 03, 2019, 08:41:52 am
Thanks Arnim. I have done NumForce calculation (NumForce -ri -level mp2).
How do I run DRC -i with RI-MP2 ?
If I run :
DRC -i
I gives only SCF values.

Best Regards,
Brijesh
Title: Re: DRC -i with RI-MP2
Post by: Arnim on November 12, 2019, 11:18:23 am
I am not sure, which version you use. But it is always better to use
NumForce -level cc2
after the
jobex -level cc2 -trans
optimization.
Prepare the input according to the manual with such keys:
$ricc2
  mp2
  geoopt model=mp2

Cheers,
Arnim