[CP2K:10331] Re: Define occupation in CP2K

Matt W mattwa... at gmail.com
Tue May 22 18:37:56 UTC 2018


this isn't 'just' defining an occupation pattern. This is a whole different 
thing from standard SCF calculation. DFT works for ground state - if you 
want to find a particular state that might not be the ground state for a 
functional, then things get weird.

What I think you want can be done in various ways: maybe ROKS (which would 
be the DFT equivalent of ROHF that maybe you mean?); occupations in OT; or 
via the MOM keyword. However, these are not regularly used to my knowledge 
and you will need to clearly know what you are doing to use them.


On Tuesday, May 22, 2018 at 1:13:33 PM UTC+1, Zhi Ning wrote:
> 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 <matt... at gmail.com <javascript:>>:
>> 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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