[CP2K-user] low spin ROKS

[Xiaoming Wang]

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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