[CP2K:3780] Re: Dynamics in singlet "excited" state
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
ENERGY_SCALING 2.0 -2.0
SPIN_CONFIGURATION 1 2
SPIN_CONFIGURATION 1 1
Note that whatever you specify in low_spin_roks will be added to the
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
> SPIN_CONFIGURATION 1 1
> Another question, why does it give error when you label the system
> singlet? And the system should be labeled triplet to run the
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user