ROKS in cp2k

[Gül]

Dear cp2k users, 

I have seen some of your cp2k replies about ROKS problems in cp2k. I would 
like to ask a specific question about S1 state ROKS calculations. 

I am trying to simulate pi-->pi* transition of a chromophore by using ROKS 
implementation in CP2K. I got confused in the section LOW_SPIN_ROKS. My 
choice for this calculation by concerning the singlet symmetry is: 

MULTIP 1 
&LOW_SPIN_ROKS 
    ENERGY_SCALING 2.0 -1.0 
    SPIN_CONFIGURATION 1  1 
    SPIN_CONFIGURATION 1  2 
&END LOW_SPIN_ROKS 
&SCF 
&OT  T 
    MINIMIZER DIIS 
    PRECONDITIONER  FULL_SINGLE 
    ROTATION 
&END OT 

Almost calculation with MULTIP 1 with different spin configurations are 
crashed. Then I have tried various variations of the energy scaling and the 
spin configurations to check weather the energies make sense by using 
ethylene as a benchmark system. Besides I of course looked the cp2k google 
mail list about LOW_SPIN_ROKS and could not find clear explanation how to 
define S1 state calculation. 

I have got only one reasonable result from the input below but still I do 
not know if this energy correspons to S1 or T1: 

MULTIP 3 
&LOW_SPIN_ROKS 
    ENERGY_SCALING 2.0 -2.0 
    SPIN_CONFIGURATION 1  1 
    SPIN_CONFIGURATION 1  2 
&END LOW_SPIN_ROKS 
&SCF 
&OT  T 
    MINIMIZER DIIS 
    PRECONDITIONER  FULL_SINGLE 
    ROTATION 
&END OT 

I would be very glad if you give any hint how to do S1 state ROKS in CP2K. 
Thank you very much for your attention. 

Regards, 

Gül 
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