[CP2K:10331] Re: Define occupation in CP2K

[Zhi Ning]

Hi,
    I just want to define its occupation pattern. For d^6 molecule. I want
to know which d orbitals (d^sigma, d^pi, d^delta) of these six electrons
occupy?
    Best regards,
    Zhi

2018-05-22 2:56 GMT+08:00 Matt W <mattwa... at gmail.com>:

> Hi,
>
> what do you actually want to do?
>
> The suggestion above will allow you to approximately set the initial guess.
>
> Matt
>
> On Saturday, May 19, 2018 at 5:25:08 PM UTC+1, ning... at gmail.com 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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