[CP2K:3780] Re: Dynamics in singlet "excited" state

Hanning Chen chenh... at gmail.com
Sun Apr 15 04:38:46 CEST 2012


For S1, which has the energy formula of 2.0*mixed - 1.0*triplet, your
choice is

  &LOW_SPIN_ROKS
    ENERGY_SCALING 2.0 -2.0
    SPIN_CONFIGURATION 1  2
    SPIN_CONFIGURATION 1  1
  &END LOW_SPIN_ROKS

Note that whatever you specify in low_spin_roks will be added to the
high-spin Hamiltonian.


On Fri, Apr 13, 2012 at 6:07 AM, StKolev <sko... at mnet.bg> wrote:

> Does this mean that the two singly occupied orbitals should be alpha
> and their energy should be added to that of the system without
> scaling? Is this enough for singlet state with 2 unpaired electrons, I
> read articles on ROKS and read the help of CP2K but could not
> determine this.
>
> &LOW_SPIN_ROKS
>       ENERGY_SCALING 1.0
>       SPIN_CONFIGURATION 1 1
> &END
>
> Another question, why does it give error when you label the system
> singlet? And the system should be labeled triplet to run the
> simulation?
>
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