ROKS input

[Hanning Chen]

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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