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SOC:
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The quartets are split into Kramers pairs by SOC interaction with higher quartet states.

{{{

 *** List of SOC-SI results ***

  No. ExEnergies Dominant Excitations Esf dE Eex(eV) (cm^-1)

--------> Sigma^+

    1 8.3501 eV 99.9% Spin: |S+,1> 1-th A1 8.3516 -0.0015 0.0000 0.00
    2 8.3501 eV 99.9% Spin: |S+,4> 1-th A1 8.3516 -0.0015 0.0000 0.00
    3 8.3512 eV 100.0% Spin: |S+,3> 1-th A1 8.3516 -0.0004 0.0011 8.50
    4 8.3512 eV 100.0% Spin: |S+,2> 1-th A1 8.3516 -0.0004 0.0011 8.50

--------> Delta

    5 8.8949 eV 50.0% Spin: |S+,4> 2-th A1 8.9015 -0.0066 0.5448 4393.72
    6 8.8949 eV 50.0% Spin: |S+,1> 2-th A1 8.9015 -0.0066 0.5448 4393.72

    7 8.8988 eV 49.9% Spin: |S+,3> 2-th A1 8.9015 -0.0027 0.5486 4425.14
    8 8.8988 eV 49.9% Spin: |S+,2> 2-th A1 8.9015 -0.0027 0.5486 4425.14

    9 8.9030 eV 49.9% Spin: |S+,2> 1-th A2 8.9015 0.0015 0.5529 4459.10
   10 8.9030 eV 49.9% Spin: |S+,3> 1-th A2 8.9015 0.0015 0.5529 4459.10
   11 8.9075 eV 49.9% Spin: |S+,1> 1-th A2 8.9015 0.0061 0.5574 4495.86
   12 8.9075 eV 49.9% Spin: |S+,4> 1-th A2 8.9015 0.0061 0.5574 4495.86

-------->

   13 9.3335 eV 48.2% Spin: |S+,1> 1-th B1 9.3505 -0.0170 0.9834 7931.49
   14 9.3335 eV 48.2% Spin: |S+,4> 1-th B1 9.3505 -0.0170 0.9834 7931.49
   15 9.3446 eV 48.7% Spin: |S+,2> 1-th B1 9.3505 -0.0059 0.9945 8021.16
   16 9.3446 eV 48.7% Spin: |S+,3> 1-th B1 9.3505 -0.0059 0.9945 8021.16
   17 9.3555 eV 40.3% Spin: |S+,2> 1-th B2 9.3505 0.0050 1.0054 8108.95
   18 9.3555 eV 40.3% Spin: |S+,3> 1-th B2 9.3505 0.0050 1.0054 8108.95
   19 9.3671 eV 49.7% Spin: |S+,1> 1-th B2 9.3505 0.0166 1.0170 8202.80
   20 9.3671 eV 49.7% Spin: |S+,4> 1-th B2 9.3505 0.0166 1.0170 8202.80

-------->

   21 9.4651 eV 98.1% Spin: |S+,3> 2-th A2 9.4627 0.0025 1.1150 8993.28
   22 9.4651 eV 98.1% Spin: |S+,2> 2-th A2 9.4627 0.0025 1.1150 8993.28
   23 9.4653 eV 98.8% Spin: |S+,4> 2-th A2 9.4627 0.0026 1.1151 8994.24
   24 9.4653 eV 98.8% Spin: |S+,1> 2-th A2 9.4627 0.0026 1.1151 8994.24

-------->

   25 15.9875 eV 50.0% Spin: |S+,4> 2-th B2 16.0102 -0.0227 7.6374 61599.53
   26 15.9875 eV 50.0% Spin: |S+,1> 2-th B2 16.0102 -0.0227 7.6374 61599.53
   27 16.0026 eV 44.1% Spin: |S+,2> 2-th B2 16.0102 -0.0076 7.6525 61721.52
   28 16.0026 eV 44.1% Spin: |S+,3> 2-th B2 16.0102 -0.0076 7.6525 61721.52
   29 16.0177 eV 50.0% Spin: |S+,3> 2-th B1 16.0102 0.0076 7.6676 61843.52
   30 16.0177 eV 50.0% Spin: |S+,2> 2-th B1 16.0102 0.0076 7.6676 61843.52
   31 16.0329 eV 50.0% Spin: |S+,4> 2-th B1 16.0102 0.0227 7.6827 61965.52
   32 16.0329 eV 50.0% Spin: |S+,1> 2-th B1 16.0102 0.0227 7.6827 61965.52

-------->

}}}

TD-DFT with SOC: Kramers pairs

Quartet state with SOC

$COMPASS
Title
 H10
Basis
 cc-pvdz
Geometry
 C 0. 0. 0.
 S 0. 0. 1.1151
END geometry
$END

$XUANYUAN
scalar
heff
0
soint
hsoc
0
$END

$SCF
UKS
DFT
SVWN5
charge
1
spin
2
$END

$TRAINT
utddft
orbi
hforb
$END

$tddft
imethod
2
isf
1
itda
1
idiag
1
istore
1
nexit
2 2 2 2
$END

$TDDFT
isoc
2
nfiles
1
ifgs
0
imatsoc
-1
$END

The quartets are split into Kramers pairs by SOC interaction with higher quartet states.

 *** List of SOC-SI results ***

  No.      ExEnergies            Dominant Excitations         Esf        dE      Eex(eV)     (cm^-1) 

--------> Sigma^+

    1       8.3501 eV    99.9%  Spin: |S+,1>    1-th   A1    8.3516   -0.0015    0.0000         0.00
    2       8.3501 eV    99.9%  Spin: |S+,4>    1-th   A1    8.3516   -0.0015    0.0000         0.00
    3       8.3512 eV   100.0%  Spin: |S+,3>    1-th   A1    8.3516   -0.0004    0.0011         8.50
    4       8.3512 eV   100.0%  Spin: |S+,2>    1-th   A1    8.3516   -0.0004    0.0011         8.50

--------> Delta

    5       8.8949 eV    50.0%  Spin: |S+,4>    2-th   A1    8.9015   -0.0066    0.5448      4393.72
    6       8.8949 eV    50.0%  Spin: |S+,1>    2-th   A1    8.9015   -0.0066    0.5448      4393.72

    7       8.8988 eV    49.9%  Spin: |S+,3>    2-th   A1    8.9015   -0.0027    0.5486      4425.14
    8       8.8988 eV    49.9%  Spin: |S+,2>    2-th   A1    8.9015   -0.0027    0.5486      4425.14

    9       8.9030 eV    49.9%  Spin: |S+,2>    1-th   A2    8.9015    0.0015    0.5529      4459.10
   10       8.9030 eV    49.9%  Spin: |S+,3>    1-th   A2    8.9015    0.0015    0.5529      4459.10
   11       8.9075 eV    49.9%  Spin: |S+,1>    1-th   A2    8.9015    0.0061    0.5574      4495.86
   12       8.9075 eV    49.9%  Spin: |S+,4>    1-th   A2    8.9015    0.0061    0.5574      4495.86

-------->

   13       9.3335 eV    48.2%  Spin: |S+,1>    1-th   B1    9.3505   -0.0170    0.9834      7931.49
   14       9.3335 eV    48.2%  Spin: |S+,4>    1-th   B1    9.3505   -0.0170    0.9834      7931.49
   15       9.3446 eV    48.7%  Spin: |S+,2>    1-th   B1    9.3505   -0.0059    0.9945      8021.16
   16       9.3446 eV    48.7%  Spin: |S+,3>    1-th   B1    9.3505   -0.0059    0.9945      8021.16
   17       9.3555 eV    40.3%  Spin: |S+,2>    1-th   B2    9.3505    0.0050    1.0054      8108.95
   18       9.3555 eV    40.3%  Spin: |S+,3>    1-th   B2    9.3505    0.0050    1.0054      8108.95
   19       9.3671 eV    49.7%  Spin: |S+,1>    1-th   B2    9.3505    0.0166    1.0170      8202.80
   20       9.3671 eV    49.7%  Spin: |S+,4>    1-th   B2    9.3505    0.0166    1.0170      8202.80

-------->

   21       9.4651 eV    98.1%  Spin: |S+,3>    2-th   A2    9.4627    0.0025    1.1150      8993.28
   22       9.4651 eV    98.1%  Spin: |S+,2>    2-th   A2    9.4627    0.0025    1.1150      8993.28
   23       9.4653 eV    98.8%  Spin: |S+,4>    2-th   A2    9.4627    0.0026    1.1151      8994.24
   24       9.4653 eV    98.8%  Spin: |S+,1>    2-th   A2    9.4627    0.0026    1.1151      8994.24

-------->

   25      15.9875 eV    50.0%  Spin: |S+,4>    2-th   B2   16.0102   -0.0227    7.6374     61599.53
   26      15.9875 eV    50.0%  Spin: |S+,1>    2-th   B2   16.0102   -0.0227    7.6374     61599.53
   27      16.0026 eV    44.1%  Spin: |S+,2>    2-th   B2   16.0102   -0.0076    7.6525     61721.52
   28      16.0026 eV    44.1%  Spin: |S+,3>    2-th   B2   16.0102   -0.0076    7.6525     61721.52
   29      16.0177 eV    50.0%  Spin: |S+,3>    2-th   B1   16.0102    0.0076    7.6676     61843.52
   30      16.0177 eV    50.0%  Spin: |S+,2>    2-th   B1   16.0102    0.0076    7.6676     61843.52
   31      16.0329 eV    50.0%  Spin: |S+,4>    2-th   B1   16.0102    0.0227    7.6827     61965.52
   32      16.0329 eV    50.0%  Spin: |S+,1>    2-th   B1   16.0102    0.0227    7.6827     61965.52

-------->

TD-DFT with SOC: Kramers pairs (last edited 2016-02-11 01:35:30 by lzd)