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Excited State 1: Singlet-A 1.9414 eV 638.63 nm f=0.2542 <S**2>=0.000
Excited State 2: Singlet-A 1.9724 eV 628.58 nm f=0.3319 <S**2>=0.000
Excited State 3: Singlet-A 2.5113 eV 493.71 nm f=0.0038 <S**2>=0.000
Excited State 4: Singlet-A 2.5205 eV 491.90 nm f=0.0341 <S**2>=0.000
Excited State 5: Singlet-A 2.5764 eV 481.23 nm f=0.0001 <S**2>=0.000
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.08760 2.4868E+00 -8.6129E-03 6.4653E-03 3.16297E-01
TDDFPT| 2 2.16739 -1.4224E-02 -2.9924E+00 -1.0393E-02 4.75501E-01
TDDFPT| 3 2.52956 -1.3916E-01 -1.4062E-03 1.0520E-04 1.20031E-03
TDDFPT| 4 2.56128 8.4944E-01 -4.4270E-03 1.5135E-04 4.52790E-02
TDDFPT| 5 2.59590 -1.3595E-04 4.4904E-02 -4.4546E-02 2.54439E-04
TDDFPT| 6 2.60688 -3.1839E-03 4.1336E-02 2.5674E-02 1.51876E-04
TDDFPT| 7 2.76485 -3.0533E-03 -2.4437E-01 1.0913E-03 4.04581E-03
TDDFPT| 8 2.80552 -2.7107E-01 -4.8867E-03 -9.2586E-04 5.05222E-03
TDDFPT| 9 2.88205 -1.2938E-02 -1.3849E-04 1.2856E-03 1.19366E-05
TDDFPT| 10 2.92954 2.8231E-05 6.4011E-03 -8.3886E-02 5.07991E-04
&SUBSYS
&CELL
ABC 30. 30. 6.
PERIODIC none
&END CELL
&COORD
&KIND C
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND H
BASIS_SET TZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&QS
METHOD GPW
MAP_CONSISTENT T
EPS_DEFAULT 1.0E-9
&END QS
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional
&END XC_GRID
&END XC
&SCF
MAX_SCF 250
EPS_SCF 1e-8
SCF_GUESS atomic
&END SCF
&MGRID
CUTOFF 600
NGRIDS 4
REL_CUTOFF 60
&END MGRID
&POISSON
PERIODIC none
POISSON_SOLVER MT
&END POISSON
&PROPERTIES
&TDDFPT
NSTATES 10 # number of excited states
MAX_ITER 100 # maximum number of Davidson iterations
CONVERGENCE [eV] 1.0e-3 # convergence on maximum energy change between iterations
&MGRID
CUTOFF 300 # separate cutoff for TDDFPT calc
&END
&END TDDFPT
&END PROPERTIES
Regares,
Fangyong
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State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.08325 -2.4674E+00 8.6733E-03 -6.5509E-03 3.10723E-01
TDDFPT| 2 2.16407 1.4338E-02 2.9818E+00 1.0596E-02 4.71397E-01
TDDFPT| 3 2.52106 1.3816E-01 1.4082E-03 -1.0486E-04 1.17904E-03
TDDFPT| 4 2.55291 -8.4802E-01 4.4219E-03 -1.5266E-04 4.49799E-02
TDDFPT| 5 2.58935 1.4471E-04 -4.8114E-02 4.4750E-02 2.73894E-04
I will test your functional, since it is hybrid, it will take some time.
Regards,
Fangyong
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State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 1.86120 -2.0023E+00 8.1993E-03 -3.3226E-03 1.82825E-01
TDDFPT| 2 1.92870 9.9269E-03 2.2110E+00 4.4788E-03 2.31001E-01
TDDFPT| 3 3.01758 8.6432E-02 1.8994E-04 7.7692E-06 5.52295E-04
TDDFPT| 4 3.04539 -6.9340E-01 4.6654E-03 -6.3691E-05 3.58749E-02
TDDFPT| 5 3.25891 -1.5458E-03 -7.2118E-02 -3.4034E-02 5.07928E-04
Below is the input (part):
ABC 30. 30. 16.
PERIODIC none
&END CELL
&COORD
N 0.01468800 2.00544200 -0.29683900
N -2.37562900 2.41155000 -0.13186300
....
&INTERACTION_POTENTIAL
! for condensed phase systems
POTENTIAL_TYPE TRUNCATED
! should be less than halve the cell
CUTOFF_RADIUS 6.0
! data file needed with the truncated operator
T_C_G_DATA ./t_c_g.dat
&END
Regards,
Fangyong