[CP2K-user] low spin ROKS

[Xiaoming Wang]

I made a mistake. Should be the following?

&LOW_SPIN_ROKS
  ENERGY_SCALING 0.5 0.5 -1
  SPIN_CONFIGURATION 1 2
  SPIN_CONFIGURATION 2 1
  SPIN_CONFIGURATION 1 1
&END LOW_SPIN_ROKS

On Sunday, March 24, 2019 at 9:31:04 PM UTC-4, Xiaoming Wang wrote:
>
> Hello,
>
> Is the low spin ROKS implemented under the assumption
> that the three triplet states are degenerate? I'm wondering 
> if I can obtain the t3 (the third triplet state in JCP 108, 4060 (1998),
> I guess is 1/sqrt(2) [ |↑↓> + |↓↑>])
> by the following configuration:
>
> &LOW_SPIN_ROKS
>   ENERGY_SCALING 1 1 -1
>   SPIN_CONFIGURATION 1 2
>   SPIN_CONFIGURATION 2 1
>   SPIN_CONFIGURATION 1 1
> &END LOW_SPIN_ROKS
>
> I am trying to calculate the triplet splitting due to crystal field. So
> the three triplet states in my system are not degenerate.
>
> Best,
> Xiaoming
>
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