TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => Installing the Program => Topic started by: mamun006 on June 11, 2015, 06:11:19 AM
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Hi, I want to use M06-2X functional in turbomole. I have compiled xcfun on my machine using their makefile but i am not sure how to include the include files in TURBOMOLE. Can anyone help me on this matter? Thanks in advance for the kind help.
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Hi there!
You can not "add" your self-compiled libs to the binaries. Since version 6.6 the xcfun libraries with these functional are included. Just modifiy the $dft data group thus:
$dft
functional m06-2x
gridsize m4
or thus:
functional m06
gridsize m4
Since version 7.0 you can select these functional also in the define menu.
Or you can use the GUI TmoleX (4.0 and newer) to set up calculations with these functionals.
Cheers,
Arnim
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Thank you so much. I actually searched it in the func option but couldn't found it because i am using v6.5, now i have to use the newer version for m06-2x.