TURBOMOLE Users Forum

TURBOMOLE Modules => Mpshift => Topic started by: macrauha on July 08, 2015, 11:04:25 AM

Title: Supported functionals and increasing the number of iterations
Post by: macrauha on July 08, 2015, 11:04:25 AM

Hi,

what DFT functionals are are supported for NMR calculations? Why, for example, aren't popular functionals PBE and TPSS supported?

Is there a way to increase the number of iterations? Occasionally the 30 aren't enough and the program won't create a XCAODENS-file given by $gimic -flag.

Title: Re: Supported functionals and increasing the number of iterations
Post by: christof.haettig on October 01, 2015, 11:04:46 AM

Of cause you can increase the number of SCF iterations.
The keyword for the control file which controls this number is $scfiterlimit.