[CP2K-user] Range Separated hybrid XC

Andres Ortega oandr... at gmail.com
Wed Nov 21 12:03:09 UTC 2018


Dear CP2K users, 

I was wondering if you could help me with a doubt? I am curious about 
something to try on CP2K

Is it possible to use an RSH exchange-correlation functional in cp2k?

It will be equivalent to use an HSE06 functional with the difference now I 
can use also LR for PBE?
Will it follow for example the same shape as the ones introduced in NWChem?

Thank you for your time 

Andres O.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181121/62940e41/attachment.htm>


More information about the CP2K-user mailing list