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.
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
