Dispersion Correction

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tfra
Posts: 6
Joined: Sat Jul 27, 2019 5:43 pm

Dispersion Correction

Post by tfra » Fri Aug 09, 2019 5:51 pm

Dear Prof. Gygi,
it is still Tommy. I would like to ask you if it is possible to add the Grimme dispersion correction in a Qbox calculation.

Thanks in advance!
Best,
Tommy

fgygi
Site Admin
Posts: 135
Joined: Tue Jun 17, 2008 7:03 pm

Re: Dispersion Correction

Post by fgygi » Fri Aug 09, 2019 7:45 pm

The Grimme correction is not implemented as of now (release 1.67.4). Some older versions of Qbox have some of the Langreth-Lundqvist functionals implemented (DRSLL, LMKLL, optB88) but are not currently merged with the master branch. Please contact me if you want to try them.

tfra
Posts: 6
Joined: Sat Jul 27, 2019 5:43 pm

Re: Dispersion Correction

Post by tfra » Sat Aug 10, 2019 1:52 am

Dear Prof. Gygi,
thanks a lot for the clarification.

I will contact you separately.


I would like instead make another question regarding Qbox: is it possible to perform Delta SCF calculations? Is it possible to force the occupation of an electron into an excited state in Qbox?

Thanks again for the help!
Best,
Tommy

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