TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: footballplayer on August 30, 2016, 01:07:22 PM

Title: How to define M06-L functional with XCFUN in turbomole 7
Post by: footballplayer on August 30, 2016, 01:07:22 PM

Dear all,

I am using turbomole 7.0, and I would like to employ M06-L functional for my calculations. I tried to add a few lines to the control file as follows

Quote

$dft
   functional xcfun set-mgga
   functional xcfun m06lx 1.0
   functional xcfun m06lc 1.0

But it is not possible to run the calculation.

Can any one tell me the exact way to use XCFUN and give me a typical example?

Thanks in advance,

Nahn.

Title: Re: How to define M06-L functional with XCFUN in turbomole 7
Post by: Arnim on August 30, 2016, 01:35:35 PM

Hi,

make sure that you are using version 7.0.1 or higher. See:
http://www.turbo-forum.com/index.php/topic,969.0.html
If that is the case, your input should work. Also, this shortcut is possible then.
$dft
   functional m06-l
   gridsize   m3

Cheers,

Arnim

Title: Re: How to define M06-L functional with XCFUN in turbomole 7
Post by: footballplayer on August 30, 2016, 02:11:44 PM

Quote from: Arnim on August 30, 2016, 01:35:35 PM

Hi,

make sure that you are using version 7.0.1 or higher. See:
http://www.turbo-forum.com/index.php/topic,969.0.html
If that is the case, your input should work. Also, this shortcut is possible then.
$dft
   functional m06-l
   gridsize   m3

Cheers,

Arnim

Thanks Arnim.

Have nice time,

Nahn