TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: footballplayer on March 10, 2017, 05:09:40 PM

Title: How to define functionals with XCFun?
Post by: footballplayer on March 10, 2017, 05:09:40 PM

Dear all,

I am using Turbomole 7.1. Out of the pre-defined functionals, can I use other functionals such as B3P86, B3PW91 or an arbitrary functional from XCFun?

I found something from here http://www.cosmologic.de/files/downloads/manuals/TURBOMOLE-html-manual/DOK.html.

Quote

To trigger the usage of XCFun functionals, use the keyword xcfun in the $dft section:
$dft 
  functional xcfun set-gga 
  functional xcfun <name1> <factor1> 
  functional xcfun <name2> <factor2>

But is still unclear to me. Could anyone give me examples to use XCFun to define these above functionals?

Thank you.

Regards,

Nahn