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

Hanning Chen chenh... at gmail.com
Sun Apr 15 02:38:46 UTC 2012

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

    ENERGY_SCALING 2.0 -2.0

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.
>       ENERGY_SCALING 1.0
> &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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