How to define functionals with XCFun?

Started by footballplayer, March 10, 2017, 05:09:40 PM

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footballplayer

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.
QuoteTo 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