Author Topic: Supported functionals and increasing the number of iterations  (Read 1859 times)

macrauha

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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.

christof.haettig

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Re: Supported functionals and increasing the number of iterations
« Reply #1 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.