Author Topic: How to use M06-2X functional for optimization  (Read 3289 times)

mamun006

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How to use M06-2X functional for optimization
« on: June 11, 2015, 06:11:19 am »
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.

Arnim

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Re: How to use M06-2X functional for optimization
« Reply #1 on: June 11, 2015, 09:38:45 am »
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



mamun006

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Re: How to use M06-2X functional for optimization
« Reply #2 on: June 11, 2015, 05:19:46 pm »
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.