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

[Hanning Chen]

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?
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120414/798b723e/attachment.htm>