TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: prasanta13 on November 10, 2021, 07:33:49 AM

Title: Obtain exchange energy from DFT calculation
Post by: prasanta13 on November 10, 2021, 07:33:49 AM

Hi there,
I am running few DFT calculation from Turbomole 7.5 with PBE, PBE0 functional. I want the exchange energy separated out in the output. Where to find the exchange energy in the output or how to get it printed in the output?

Title: Re: Obtain exchange energy from DFT calculation
Post by: Arnim on March 03, 2022, 11:09:07 AM

Hi,

please check in the control the data group $subenergy.

Cheers,
Arnim

Title: Re: Obtain exchange energy from DFT calculation
Post by: prasanta13 on March 08, 2022, 05:40:47 AM

Thanks Arnim