TDDFPT calculation

xujroman leit... at matcalc.de
Mon Aug 23 13:12:43 UTC 2010


Dear cp2k users,

I have tried to to a TDDFT calculation with cp2k.
The input file was as follows:

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    EXCITATIONS tddfpt
    &TDDFPT
     MAX_KV 60
     NEV 8
     OE_CORR SAOP
     REORTHO 2
     RES_ETYPE SINGLETS
     RESTARTS 5
     &XC
       &XC_FUNCTIONAL  PBE
       &END XC_FUNCTIONAL
     &END XC
    &END TDDFPT
    &PRINT
      &MO_CUBES
        FILENAME ./MOTEST
        STRIDE 1 1 1
        NLUMO 1
        NHOMO 1
      &END MO_CUBES
      &MO
        EIGENVALUES .TRUE.
        OCCUPATION_NUMBERS .TRUE.
      &END MO
    &END PRINT
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MULTIPOLE
      &MULTIPOLE
        ANALYTICAL_GTERM .TRUE.
        RCUT 8.0
      &END MULTIPOLE
    &END POISSON
    &MGRID
      CUTOFF $i
      REL_CUTOFF 100
    &END MGRID    &QS
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      ADDED_MOS 11
      MAX_SCF 500
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
       PERIODIC NONE
         A 16 0 0
         B 0 16 0
         C 0 0 16
    &END CELL
   &COORD
  C         0.0000015548        1.3995049822        0.0000112361
  C         1.2105571712        0.6993498626       -0.0000011831
  C         1.2105625355       -0.6993566874       -0.0000046545
  C         0.0000152421       -1.3995045587       -0.0000022992
  C        -1.2105874557       -0.6993739468        0.0000097107
  C        -1.2105811121        0.6993813716        0.0000137609
  F        -0.0000016621        2.7455352497       -0.0000018655
  F        -2.3775341687        1.3700043040        0.0000017066
  F        -2.3775319035       -1.3700126878       -0.0000055826
  F        -0.0000018753       -2.7455346120       -0.0000011244
  F         2.3775445180       -1.3700080734        0.0000004072
  F         2.3775535520        1.3700123130       -0.0000037231
    &END COORD
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND F
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT SINGLE-C6F6
  RUN_TYPE SPECTRA
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &GEO_OPT
  OPTIMIZER CG
   &CG
     &LINE_SEARCH
       TYPE 2PNT
     &END LINE_SEARCH
   &END CG
  &END GEO_OPT
&END MOTION


As output for the excited states I obtained the following:

  excited state :   1            5.205378

                   33 -> 34             0.693        0.480
                   32 -> 34             0.082        0.487
                   20 -> 34             0.109        0.499

  excited state :   2            7.547600

                   33 -> 34             0.108        0.012
                   32 -> 34             0.973        0.959
                   21 -> 34             0.149        0.982

  excited state :   3            7.785291

                   33 -> 34             0.671        0.450
                   32 -> 34             0.070        0.455
                   31 -> 34             0.066        0.459
                   20 -> 34             0.065        0.464

  excited state :   4            8.544974

                   31 -> 34             0.962        0.928
                   19 -> 34             0.228        0.980

  excited state :   5            8.663582

                   30 -> 34             0.977        0.954
                   13 -> 34             0.207        0.997

  excited state :   6            9.602348

                   29 -> 34             0.059        0.004
                   28 -> 34             0.986        0.976
                   18 -> 34             0.084        0.984
                   11 -> 34             0.114        0.997

  excited state :   7            9.771548

                   29 -> 34             0.983        0.967
                   28 -> 34             0.060        0.971
                   17 -> 34             0.102        0.981
                   10 -> 34             0.126        0.997

  excited state :   8           10.868760

                   27 -> 34             1.000        0.999

  TDDFPT : CheckSum  =  0.899094E+00



Now my question are:

Why there are only excitations to the first unoccupied orbital (34)
and no contributions higher orbitals (e.g. 35, 36 etc.) ?

Do I have to specify the number of unoccupied orbitals used in the
TDDFT section?

If, yes, where do have to specify this?


Sincerely,
Roman








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