[CP2K-user] excited state of Mn2+

[Xiaoming Wang]

Thanks Vladimir, I'll take a look at it.

Best,
Xiaoming

On Monday, January 7, 2019 at 5:38:14 AM UTC-5, Vladimir Rybkin wrote:
>
> Dear Xiaoming,
>
> one may try an approximate method for the excited states - MOM.
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MOM.html
>
> Yours,
>
> Vladimir
>  
>
> суббота, 5 января 2019 г., 22:06:44 UTC+1 пользователь Xiaoming Wang 
> написал:
>>
>> Dear All,
>>
>> I'd like to study the first excited state of Mn2+ approximately using 
>> DFT. Since the ground state electron configuration is 3d5, I'd like to push 
>> one electron to the 4s state with same spin as the occupied 3d state. 
>> However, the normal MULTIPLICITY keyword seems not work in this case, since 
>> the excited state would have same MULTIPLICITY as ground state. Is there a 
>> way around for this in CP2K?
>>
>> Best,
>> Xiaoming 
>>
>
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