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[求助] molpro 考虑自旋轨道耦合（spin-orbit coulping）算三重态跃迁偶极矩

想重复一篇文献(JCP 137,054313 (2012))算三重态跃迁偶极矩（transition dipole moment）的结果，需要考虑自旋轨道耦合（spin-orbit interaction），以下是molpro的输出，请问怎么分析能得到2 3_A''态的跃迁偶极矩呢？根据文献，cas态平均的个数单重态、三重态每个不可约表示A'、A''均取两个态，共8个态。任何指点都将不胜感激~
1PROGRAM * CI (Multireference internally contracted CI)    Authors: H.-J. Werner, P.J. Knowles, 1987

******************************
*** Spin-orbit calculation ***
******************************

Spin-orbit matrix elements
==========================


Preparing effective Fock matrices
Total X Y Z Fock matrices evaluated:    5 5 5

Wavefunction restored from record  3011.1  Symmetry=1  S= 0.0  NSTATE=2
Wavefunction restored from record  3021.1  Symmetry=2  S= 0.0  NSTATE=2
Wavefunction restored from record  3031.1  Symmetry=1  S= 1.0  NSTATE=2

Bra-wavefunction restored from record 3021.1
Ket-wavefunction restored from record 3031.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          2 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          1 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.2|LSX|1.1>    0.000357164966i au = 78.388648910466i cm-1
!MRCI trans       <2.2|LSX|1.1> -0.000083835279i au = -18.399716875974i cm-1
!MRCI trans       <1.2|LSX|2.1> -0.000309140996i au = -67.848605983462i cm-1
!MRCI trans       <2.2|LSX|2.1> -0.000604589738i au =  -132.692109509772i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.2|LSX|1.1>    0.000357503832i au = 78.463021561260i cm-1
!MRCI trans       <2.2|LSX|1.1> -0.000084305332i au = -18.502881533795i cm-1
!MRCI trans       <1.2|LSX|2.1> -0.000308491498i au = -67.706057641482i cm-1
!MRCI trans       <2.2|LSX|2.1> -0.000604071877i au =  -132.578452067293i cm-1
Wavefunction restored from record  3041.1  Symmetry=2  S= 1.0  NSTATE=2

Bra-wavefunction restored from record 3011.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          1 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.1|LSX|1.2>    0.000084555095i au = 18.557698327071i cm-1
!MRCI trans       <2.1|LSX|1.2>    0.000666728149i au = 146.329914185318i cm-1
!MRCI trans       <1.1|LSX|2.2>    0.000333611182i au = 73.219191049766i cm-1
!MRCI trans       <2.1|LSX|2.2> -0.000161413667i au = -35.426204881819i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.1|LSX|1.2>    0.000084499905i au = 18.545585410780i cm-1
!MRCI trans       <2.1|LSX|1.2>    0.000666019450i au = 146.174372860357i cm-1
!MRCI trans       <1.1|LSX|2.2>    0.000333651291i au = 73.227993939403i cm-1
!MRCI trans       <2.1|LSX|2.2> -0.000161447355i au = -35.433598670411i cm-1

Bra-wavefunction restored from record 3031.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          1 S= 1.0  MS= 0.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.1|LSX|1.2> -0.000224844293i au = -49.347618156338i cm-1
!MRCI trans       <2.1|LSX|1.2>    0.000309464433i au = 67.919592088420i cm-1
!MRCI trans       <1.1|LSX|2.2> -0.000630663729i au =  -138.414688972724i cm-1
!MRCI trans       <2.1|LSX|2.2> -0.000203964224i au = -44.764972622759i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.1|LSX|1.2> -0.000225122940i au = -49.408774040168i cm-1
!MRCI trans       <2.1|LSX|1.2>    0.000312101573i au = 68.498377550577i cm-1
!MRCI trans       <1.1|LSX|2.2> -0.000629688625i au =  -138.200678434317i cm-1
!MRCI trans       <2.1|LSX|2.2> -0.000204455773i au = -44.872855176708i cm-1

Bra-wavefunction restored from record 3021.1
Ket-wavefunction restored from record 3031.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          2 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          1 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.2|LSY|1.1>    0.000043874293 au =    9.629294174147 cm-1
!MRCI trans       <2.2|LSY|1.1> -0.000042799310 au = -9.393362810974 cm-1
!MRCI trans       <1.2|LSY|2.1>    0.000012172822 au =    2.671625627089 cm-1
!MRCI trans       <2.2|LSY|2.1> -0.000000793538 au = -0.174161440213 cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.2|LSY|1.1>    0.000043791484 au =    9.611119770084 cm-1
!MRCI trans       <2.2|LSY|1.1> -0.000043115387 au = -9.462733724034 cm-1
!MRCI trans       <1.2|LSY|2.1>    0.000012274127 au =    2.693859554111 cm-1
!MRCI trans       <2.2|LSY|2.1> -0.000000630815 au = -0.138447829068 cm-1

Bra-wavefunction restored from record 3011.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          1 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.1|LSY|1.2> -0.000127421164 au = -27.965712900894 cm-1
!MRCI trans       <2.1|LSY|1.2> -0.000008364247 au = -1.835740023109 cm-1
!MRCI trans       <1.1|LSY|2.2> -0.000036165490 au = -7.937407554806 cm-1
!MRCI trans       <2.1|LSY|2.2> -0.000003596284 au = -0.789293078134 cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.1|LSY|1.2> -0.000127327153 au = -27.945079769766 cm-1
!MRCI trans       <2.1|LSY|1.2> -0.000008623241 au = -1.892582629987 cm-1
!MRCI trans       <1.1|LSY|2.2> -0.000035773917 au = -7.851467220969 cm-1
!MRCI trans       <2.1|LSY|2.2> -0.000003561366 au = -0.781629415331 cm-1

Bra-wavefunction restored from record 3031.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          1 S= 1.0  MS= 0.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.1|LSY|1.2> -0.000005257688 au = -1.153929169030 cm-1
!MRCI trans       <2.1|LSY|1.2>    0.000060731122 au = 13.328940619401 cm-1
!MRCI trans       <1.1|LSY|2.2>    0.000008614950 au =    1.890763002823 cm-1
!MRCI trans       <2.1|LSY|2.2> -0.000019398852 au = -4.257555847181 cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.1|LSY|1.2> -0.000005305923 au = -1.164515381839 cm-1
!MRCI trans       <2.1|LSY|1.2>    0.000060607621 au = 13.301835225718 cm-1
!MRCI trans       <1.1|LSY|2.2>    0.000008360777 au =    1.834978372427 cm-1
!MRCI trans       <2.1|LSY|2.2> -0.000019377943 au = -4.252966957955 cm-1

Bra-wavefunction restored from record 3011.1
Ket-wavefunction restored from record 3031.1

Symmetry of spin-orbit operator:       1
Symmetry of bra wavefunction:          1 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          1 S= 1.0  MS= 0.0

Spin-orbit matrix elements for mean field operator:

!MRCI expec       <1.1|LSZ|1.1> -0.000173182032i au = -38.009062611310i cm-1
!MRCI trans       <2.1|LSZ|1.1>    0.000019378435i au =    4.253074909730i cm-1
!MRCI trans       <1.1|LSZ|2.1>    0.000133749580i au = 29.354639632820i cm-1
!MRCI expec       <2.1|LSZ|2.1> -0.000005856902i au = -1.285441407885i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI expec       <1.1|LSZ|1.1> -0.000173099863i au = -37.991028561570i cm-1
!MRCI trans       <2.1|LSZ|1.1>    0.000019774167i au =    4.339927908792i cm-1
!MRCI trans       <1.1|LSZ|2.1>    0.000133759197i au = 29.356750257710i cm-1
!MRCI expec       <2.1|LSZ|2.1> -0.000005779855i au = -1.268531558828i cm-1

Bra-wavefunction restored from record 3031.1
Ket-wavefunction restored from record 3031.1

Symmetry of spin-orbit operator:       1
Symmetry of bra wavefunction:          1 S= 1.0  MS= 1.0
Symmetry of ket wavefunction:          1 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI expec       <1.1|LSZ|1.1> -0.000000000000i au = -0.000000000000i cm-1
!MRCI trans       <2.1|LSZ|1.1> -0.000006696471i au = -1.469705556991i cm-1
!MRCI expec       <2.1|LSZ|2.1> -0.000000000000i au = -0.000000000000i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI expec       <1.1|LSZ|1.1> -0.000000000000i au = -0.000000000000i cm-1
!MRCI trans       <2.1|LSZ|1.1> -0.000006690106i au = -1.468308630368i cm-1
!MRCI expec       <2.1|LSZ|2.1> -0.000000000000i au = -0.000000000000i cm-1

Bra-wavefunction restored from record 3021.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       1
Symmetry of bra wavefunction:          2 S= 0.0  MS= 0.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 0.0

Spin-orbit matrix elements for mean field operator:

!MRCI expec       <1.2|LSZ|1.2> -0.000006331995i au = -1.389712264975i cm-1
!MRCI trans       <2.2|LSZ|1.2> -0.000009043972i au = -1.984922464802i cm-1
!MRCI trans       <1.2|LSZ|2.2> -0.000009522829i au = -2.090019407083i cm-1
!MRCI expec       <2.2|LSZ|2.2> -0.000006242380i au = -1.370044047853i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI expec       <1.2|LSZ|1.2> -0.000006365486i au = -1.397062738507i cm-1
!MRCI trans       <2.2|LSZ|1.2> -0.000009025212i au = -1.980805174788i cm-1
!MRCI trans       <1.2|LSZ|2.2> -0.000009608006i au = -2.108713638263i cm-1
!MRCI expec       <2.2|LSZ|2.2> -0.000006243368i au = -1.370260900386i cm-1

Bra-wavefunction restored from record 3041.1
Ket-wavefunction restored from record 3041.1

Symmetry of spin-orbit operator:       1
Symmetry of bra wavefunction:          2 S= 1.0  MS= 1.0
Symmetry of ket wavefunction:          2 S= 1.0  MS= 1.0

Spin-orbit matrix elements for mean field operator:

!MRCI expec       <1.2|LSZ|1.2> -0.000000000000i au = -0.000000000000i cm-1
!MRCI trans       <2.2|LSZ|1.2> -0.000007431745i au = -1.631079410576i cm-1
!MRCI expec       <2.2|LSZ|2.2>    0.000000000000i au =    0.000000000000i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI expec       <1.2|LSZ|1.2> -0.000000000000i au = -0.000000000000i cm-1
!MRCI trans       <2.2|LSZ|1.2> -0.000007388355i au = -1.621556428160i cm-1
!MRCI expec       <2.2|LSZ|2.2>    0.000000000000i au =    0.000000000000i cm-1

>>> Hamiltonian transformed to symmetry adapted basis <<<

=> Eigenvectors of spin-orbit matrix columnwise and corresponding to the
eigenvalues in ascending order (symmetry =  1)

  Basis states       Eigenvectors (columnwise)

State Sym Spin    / Nr.    1          2          3          4          5          6          7          8

1 1  |0 0>          0.99999622  0.00089838 -0.00079310 -0.00028609 -0.00098131 -0.00217352 -0.00029218 -0.00052188
                        0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

2 1  |0 0>          0.00000021  0.00082175  0.02649845  0.07118093  0.00495596 -0.25258823  0.00107332  0.96457447
                        0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000

1 1  |1 0>          0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000  0.00000000
                        -0.00092890  0.99905907 -0.02117579  0.00747915 -0.00890530  0.00126808 -0.03598171 -0.00040346

2 1  |1 0>          0.00000000 -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000  0.00000000
                        0.00066687 -0.00001382 -0.32944367  0.05797058  0.94198496 -0.00204368 -0.02767082 -0.00057185

1 2  |1 1>+       0.00090208  0.02414403  0.88143939 -0.33793198  0.32906143 -0.00043399 -0.00007346 -0.00110169
                        -0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000

2 2  |1 1>+       0.00023729  0.03599952 -0.00996553  0.00145225  0.02572536 -0.01704483  0.99880889 -0.00557110
                        -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000

1 2  |1 1>-       0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000  0.00000000
                        0.00060024  0.00061552  0.33657154  0.93665057  0.06007905  0.02072852  0.00037169 -0.07324801

2 2  |1 1>-       -0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000
                        0.00224163 -0.00046120 -0.00074329 -0.00149861  0.00260758  0.96719610  0.01786229  0.25337287

=> Eigenvectors of spin-orbit matrix columnwise and corresponding to the
eigenvalues in ascending order (symmetry =  2)

  Basis states       Eigenvectors (columnwise)

State Sym Spin    / Nr.    1          2          3          4          5          6          7          8

1 2  |0 0>       -0.00424884  0.02234530 -0.00451030 -0.05214400 -0.00817405  0.99830520  0.00589855  0.00532983
                        0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

2 2  |0 0>          0.00252347 -0.00419688 -0.00457215 -0.06449182 -0.00767874 -0.00866029 -0.00243697  0.99782564
                        -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000

1 1  |1 1>+       0.99680369  0.06702107  0.02236020 -0.00088565 -0.00905311  0.00252166  0.03601192 -0.00215361
                        -0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000

2 1  |1 1>+       0.00002169 -0.00052427  0.32870614 -0.13601594  0.93417552  0.00187815  0.02764479 -0.00001438
                        0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000

1 1  |1 1>-       0.00000000  0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000
                        -0.06699256  0.99748790  0.00085598  0.00123814  0.00050370 -0.02255862 -0.00060286  0.00425545

2 1  |1 1>-       0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000
                        0.00036999 -0.00040998  0.06832628  0.98691905  0.11947062  0.05248174  0.00264353  0.06547866

1 2  |1 0>          0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000
                        -0.02403370 -0.00221946  0.94161671 -0.02466101 -0.33491369  0.00017066 -0.00008227  0.00019610

2 2  |1 0>       -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000
                        -0.03594748 -0.00194090 -0.00998996  0.00133361 -0.02583990 -0.00621126  0.99894485  0.00231011

Eigenvalues of the spin-orbit matrix
....................................

Nr  Sym       E          E-E0       E-E0          E-E(1)    E-E(1)    E-E(1)
               (au)          (au)       (cm-1)          (au)    (cm-1)       (eV)
1 1 -510.87943537    -0.00000155    -0.34    0.00000000       0.00    0.0000
2 1 -510.69363883    0.18579499 40777.29    0.18579654 40777.63    5.0558
3 1 -510.68061517    0.19881865 43635.65    0.19882020 43635.99    5.4102
4 1 -510.68052394    0.19890988 43655.67    0.19891144 43656.01    5.4127
5 1 -510.67918523    0.20024859 43949.48    0.20025014 43949.83    5.4491
6 1 -510.66898262    0.21045120 46188.70    0.21045275 46189.04    5.7267
7 1 -510.66888403    0.21054979 46210.34    0.21055134 46210.68    5.7294
8 1 -510.66805388    0.21137994 46392.53    0.21138149 46392.88    5.7520

9 2 -510.69363939    0.18579443 40777.16    0.18579598 40777.50    5.0558
  10 2 -510.69361100    0.18582281 40783.39    0.18582437 40783.73    5.0565
  11 2 -510.68061046    0.19882336 43636.68    0.19882492 43637.03    5.4103
  12 2 -510.67941377    0.20002005 43899.33    0.20002160 43899.67    5.4429
  13 2 -510.67918698    0.20024684 43949.10    0.20024839 43949.44    5.4490
  14 2 -510.67118313    0.20825069 45705.74    0.20825224 45706.08    5.6668
  15 2 -510.66888391    0.21054991 46210.36    0.21055147 46210.71    5.7294
  16 2 -510.66628221    0.21315161 46781.37    0.21315316 46781.71    5.8002

E0 = -510.87943382 is the energy of the lowest zeroth-order state
E1 = -510.87943537 is the energy of the lowest SO-state

Spin-orbit eigenvectors (columnwise and corresponding to the eigenvalues in ascending order)
.......................

      Basis states          Eigenvectors (columnwise)

Total
Nr Sym  State Sym Spin / Nr.       1          2          3          4          5          6          7          8

  1  1    1 1  |0 0>       0.99999622  0.00089838 -0.00079310 -0.00028609 -0.00098131 -0.00217352 -0.00029218 -0.00052188
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  2  1    2 1  |0 0>       0.00000021  0.00082175  0.02649845  0.07118093  0.00495596 -0.25258823  0.00107332  0.96457447
                              0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000

  3  1    1 1  |1 0>       0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000  0.00000000
                           -0.00092890  0.99905907 -0.02117579  0.00747915 -0.00890530  0.00126808 -0.03598171 -0.00040346

  4  1    2 1  |1 0>       0.00000000 -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000  0.00000000
                              0.00066687 -0.00001382 -0.32944367  0.05797058  0.94198496 -0.00204368 -0.02767082 -0.00057185

  5  1    1 2  |1 1>+    0.00090208  0.02414403  0.88143939 -0.33793198  0.32906143 -0.00043399 -0.00007346 -0.00110169
                           -0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000

  6  1    2 2  |1 1>+    0.00023729  0.03599952 -0.00996553  0.00145225  0.02572536 -0.01704483  0.99880889 -0.00557110
                           -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000

  7  1    1 2  |1 1>-    0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000  0.00000000
                              0.00060024  0.00061552  0.33657154  0.93665057  0.06007905  0.02072852  0.00037169 -0.07324801

  8  1    2 2  |1 1>-    -0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000
                              0.00224163 -0.00046120 -0.00074329 -0.00149861  0.00260758  0.96719610  0.01786229  0.25337287

  9  2    1 2  |0 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

10  2    2 2  |0 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

11  2    1 1  |1 1>+    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

12  2    2 1  |1 1>+    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

13  2    1 1  |1 1>-    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

14  2    2 1  |1 1>-    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

15  2    1 2  |1 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

16  2    2 2  |1 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

Total
Nr Sym  State Sym Spin / Nr.       9       10       11       12       13       14       15       16

  1  1    1 1  |0 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  2  1    2 1  |0 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  3  1    1 1  |1 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  4  1    2 1  |1 0>       0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  5  1    1 2  |1 1>+    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  6  1    2 2  |1 1>+    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  7  1    1 2  |1 1>-    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  8  1    2 2  |1 1>-    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

  9  2    1 2  |0 0>    -0.00424884  0.02234530 -0.00451030 -0.05214400 -0.00817405  0.99830520  0.00589855  0.00532983
                              0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000

10  2    2 2  |0 0>       0.00252347 -0.00419688 -0.00457215 -0.06449182 -0.00767874 -0.00866029 -0.00243697  0.99782564
                           -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000

11  2    1 1  |1 1>+    0.99680369  0.06702107  0.02236020 -0.00088565 -0.00905311  0.00252166  0.03601192 -0.00215361
                           -0.00000000 -0.00000000 -0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000

12  2    2 1  |1 1>+    0.00002169 -0.00052427  0.32870614 -0.13601594  0.93417552  0.00187815  0.02764479 -0.00001438
                              0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000

13  2    1 1  |1 1>-    0.00000000  0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000
                           -0.06699256  0.99748790  0.00085598  0.00123814  0.00050370 -0.02255862 -0.00060286  0.00425545

14  2    2 1  |1 1>-    0.00000000  0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000 -0.00000000
                              0.00036999 -0.00040998  0.06832628  0.98691905  0.11947062  0.05248174  0.00264353  0.06547866

15  2    1 2  |1 0>       0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000
                           -0.02403370 -0.00221946  0.94161671 -0.02466101 -0.33491369  0.00017066 -0.00008227  0.00019610

16  2    2 2  |1 0>    -0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000 -0.00000000  0.00000000 -0.00000000
                           -0.03594748 -0.00194090 -0.00998996  0.00133361 -0.02583990 -0.00621126  0.99894485  0.00231011

Composition of spin-orbit eigenvectors
======================================
Total
Nr Sym  State Sym Spin / Nr.    1       2       3       4       5       6       7       8

  1  1    1 1  |0 0>       100.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  2  1    2 1  |0 0>       0.00% 0.00% 0.07% 0.51% 0.00% 6.38% 0.00% 93.04%
  3  1    1 1  |1 0>       0.00% 99.81% 0.04% 0.01% 0.01% 0.00% 0.13% 0.00%
  4  1    2 1  |1 0>       0.00% 0.00% 10.85% 0.34% 88.73% 0.00% 0.08% 0.00%
  5  1    1 2  |1 1>+       0.00% 0.06% 77.69% 11.42% 10.83% 0.00% 0.00% 0.00%
  6  1    2 2  |1 1>+       0.00% 0.13% 0.01% 0.00% 0.07% 0.03% 99.76% 0.00%
  7  1    1 2  |1 1>-       0.00% 0.00% 11.33% 87.73% 0.36% 0.04% 0.00% 0.54%
  8  1    2 2  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 93.55% 0.03% 6.42%
  9  2    1 2  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
10  2    2 2  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
11  2    1 1  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
12  2    2 1  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
13  2    1 1  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
14  2    2 1  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
15  2    1 2  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
16  2    2 2  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%

Total
Nr Sym  State Sym Spin / Nr.    9    10    11    12    13    14    15    16

  1  1    1 1  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  2  1    2 1  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  3  1    1 1  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  4  1    2 1  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  5  1    1 2  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  6  1    2 2  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  7  1    1 2  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  8  1    2 2  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  9  2    1 2  |0 0>       0.00% 0.05% 0.00% 0.27% 0.01% 99.66% 0.00% 0.00%
10  2    2 2  |0 0>       0.00% 0.00% 0.00% 0.42% 0.01% 0.01% 0.00% 99.57%
11  2    1 1  |1 1>+       99.36% 0.45% 0.05% 0.00% 0.01% 0.00% 0.13% 0.00%
12  2    2 1  |1 1>+       0.00% 0.00% 10.80% 1.85% 87.27% 0.00% 0.08% 0.00%
13  2    1 1  |1 1>-       0.45% 99.50% 0.00% 0.00% 0.00% 0.05% 0.00% 0.00%
14  2    2 1  |1 1>-       0.00% 0.00% 0.47% 97.40% 1.43% 0.28% 0.00% 0.43%
15  2    1 2  |1 0>       0.06% 0.00% 88.66% 0.06% 11.22% 0.00% 0.00% 0.00%
16  2    2 2  |1 0>       0.13% 0.00% 0.01% 0.00% 0.07% 0.00% 99.79% 0.00%

  Expectation values <i|DMX|i>
  ............................

  state:       1          2          3          4          5          6          7          8
  value:    -0.241249 -0.629293 -0.551996 -0.548921 -0.565306 -0.524291 -0.528847 -0.479876

  state:       9       10       11       12       13       14       15       16
  value:    -0.629292 -0.629418 -0.552173 -0.567745 -0.565289 -0.486040 -0.528847 -0.489362

  Transition matrix elements <i|DMX| 1> with the ground state
  ...........................................................

                           1          2          3          4          5          6          7          8
  Real Part  (a.u.):    -0.241249 0.000299 -0.001383 -0.003145 -0.000502 0.010416 -0.000111 -0.042253
  Imag Part  (a.u.):    0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
  Abs. Value (a.u.):    0.241249 0.000299 0.001383 0.003145 0.000502 0.010416 0.000111 0.042253
  Abs. Value (Debye):    0.613153 0.000759 0.003514 0.007992 0.001275 0.026472 0.000282 0.107390

                           9       10       11       12       13       14       15       16
  Real Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Imag Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (Debye):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

  Expectation values <i|DMY|i>
  ............................

  state:       1          2          3          4          5          6          7          8
  value:    -0.029239 0.025847 0.022678 0.027329 -0.002429 -0.015598 -0.018638 0.000721

  state:       9       10       11       12       13       14       15       16
  value:    0.025846 0.025866 0.022487 -0.007607 -0.002413 0.036216 -0.018637 -0.036550

  Transition matrix elements <i|DMY| 1> with the ground state
  ...........................................................

                           1          2          3          4          5          6          7          8
  Real Part  (a.u.):    -0.029239 -0.000061 0.000429 0.001033 0.000139 -0.003276 0.000054 0.012695
  Imag Part  (a.u.):    -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
  Abs. Value (a.u.):    0.029239 0.000061 0.000429 0.001033 0.000139 0.003276 0.000054 0.012695
  Abs. Value (Debye):    0.074313 0.000155 0.001091 0.002626 0.000353 0.008326 0.000138 0.032264

                           9       10       11       12       13       14       15       16
  Real Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Imag Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (Debye):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

  Expectation values <i|DMZ|i>
  ............................

  state:       1          2          3          4          5          6          7          8
  value:    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

  state:       9       10       11       12       13       14       15       16
  value:    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

  Transition matrix elements <i|DMZ| 1> with the ground state
  ...........................................................

                           1          2          3          4          5          6          7          8
  Real Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Imag Part  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  Abs. Value (Debye):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

                           9       10       11       12       13       14       15       16
  Real Part  (a.u.):    -0.000073 0.000269 -0.000082 -0.001188 -0.000202 0.012946 0.000015 0.006191
  Imag Part  (a.u.):    -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
  Abs. Value (a.u.):    0.000073 0.000269 0.000082 0.001188 0.000202 0.012946 0.000015 0.006191
  Abs. Value (Debye):    0.000185 0.000684 0.000208 0.003020 0.000513 0.032902 0.000039 0.015734

**********************************************************************************************************************************
DATASETS  * FILE NREC LENGTH (MB) RECORD NAMES
            1    24    3814.36    500    610    700    900    950    970    1000    129    960    1100
                                       VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS    P2S ABASIS    S
                                       1400    1410    1200    1210    1080    1600    1650    1700    1380    3011
                                       T       V    H0    H01    AOSYM    SMH MOLCAS OPER    JKOP    MRCI
                                       3021    3031    3041    1700(1)
                                       MRCI    MRCI    MRCI    OPER

            2    5       5.99    700    1000    520    2100    2140
                                       GEOM    BASIS MCVARS    RHF    MCSCF

PROGRAMS *       TOTAL       CI    LSINT       CI       CI       CI       CI    MULTI       HF    INT
CPU TIMES  *    16149.72 4238.61    5.82 3727.69 3846.50 2162.66 2068.34    95.83    0.36    1.30
REAL TIME  *    18944.57 SEC
DISK USED  *       3.20 GB
SF USED *       4.04 GB
GA USED *       0.00 MB    (max)    0.00 MB    (current)
**********************************************************************************************************************************

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1楼2018-07-28 23:27:04

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zhanglia_T

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我现在的问题是，不知道怎么找到没有分裂前的2 3_A''（3sigma-）态所对应的分裂后的三个旋量态？望解答~~~

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2楼2018-07-29 12:45:52

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楼主请问怎么计算旋轨耦合计算，能不能把你的输入文件分享给我一下，不胜感激

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2楼: Originally posted by zhanglia_T at 2018-07-29 12:45:52
我现在的问题是，不知道怎么找到没有分裂前的2 3_A''（3sigma-）态所对应的分裂后的三个旋量态？望解答~~~

请问楼主，怎么做旋轨耦合计算，可不可以把你的输入文件分享给我参考参考，不胜感激

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