Define occupation in CP2K

Matt W mattwa... at
Mon May 21 18:56:54 UTC 2018


what do you actually want to do?

The suggestion above will allow you to approximately set the initial guess.


On Saturday, May 19, 2018 at 5:25:08 PM UTC+1, ning... at wrote:
> Dear all,
>       Can we define the occupation in CP2K like other molecular software, 
> i. e. Molpro, Molcas? I need to define occupation of d orbital for one 
> molecule in CP2K, and I need to specify the state of this molecule. Can 
> anyone help me for this question? I will be very appreciated!
>       With my best regards,
>       Zhi 
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