[CP2K:2050] Re: ROKS input

[Hanning Chen]

Matthias,

  By only specifying "ROKS" with "OT", should I obtain the first excited
state singlet state (S1) or triplet state (T1) ?

  Thanks.

Hanning



On Thu, Apr 30, 2009 at 2:38 AM, Matthias Krack <matthia... at psi.ch>wrote:

>
> Dear Hanning Chen,
>
> the implementation of low-spin ROKS with diagonalization (ROKS_SCHEME
> general) is still experimental and largely incomplete. For instance,
> the proper summation over the microstates contributing to a multiplet
> is missing. By contrast, the high-spin ROKS with diagonalization
> should work which is the default. This is why the result of your ROKS
> run did not differ from the RKS result. Alternatively, you may check
> the LOW_SPIN_ROKS available with OT.
>
> Matthias
>
> On Apr 30, 5:57 am, Hanning Chen <chenh... at gmail.com> wrote:
> > Dear CP2k community,
> >   I performed geometry optimization for C2H4 at first singlet excited
> state
> > (S1) using ROKS, and found that the optimized geometry is exactly same as
> > the ground state (S0). Can anyone help me to figure out the way to
> optimize
> > geometry at low-spin excited state? I also ran an geometry optimization
> at
> > first triplet excited state (T1) , and obtained a distinct geometry as
> > expected. I guess I might miss some key options in the input file shown
> > below.
> >
> > Thanks.
> >
> > Hanning Chen
> > Department of Chemistry
> > Northwestern University
> > Evanston, IL 60208
> >
> > Input file:
> >
> >   &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     ROKS
> >     MULTIPLICITY 1
> >     &QS
> >       EPS_DEFAULT 1.0E-8
> >     &END QS
> >     &SCF
> >       MAX_SCF 100
> >       SCF_GUESS ATOMIC
> >       &DIAGONALIZATION
> >        ALGORITHM STANDARD
> >       &END DIAGONALIZATION
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL PADE
> >       &END XC_FUNCTIONAL
> >     &END XC
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 6.0 6.0 8.0
> >     &END CELL
> >     &COORD
> >     C         -0.2558206925       -0.0439868417        0.6850619693
> >     C         -0.2214915625       -0.0386665897       -0.6514432536
> >     H         -0.4100752923        0.8714166677        1.2581094627
> >     H         -0.1401850725       -0.9650616559        1.2579495323
> >     H         -0.0795226532       -0.9560364450       -1.2252531634
> >     H         -0.3528336094        0.8817708920       -1.2228724740
> >     &END COORD
> >         &KIND H
> >       BASIS_SET DZVP-GTH-PADE
> >       POTENTIAL GTH-PADE-q1
> >     &END KIND
> >     &KIND C
> >       BASIS_SET DZVP-GTH-PADE
> >       POTENTIAL GTH-PADE-q4
> >     &END KIND
> >   &END SUBSYS
> > &END FORCE_EVAL
> > &GLOBAL
> >   PROJECT C2H4
> >   RUN_TYPE GEOMETRY_OPTIMIZATION
> >   PRINT_LEVEL MEDIUM
> > &END GLOBAL
> >
>
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