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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