molpro 考虑自旋轨道耦合（spin-orbit coulping）算三重态跃迁偶...
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
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*** Spin-orbit calculation ***
******************************
Spin-orbit matrix elements
==========================
Preparing effective Fock matrices
Total X Y Z Fock matrices evaluated: 5 5 5
Wavefunction restored from record3011.1Symmetry=1S= 0.0NSTATE=2
Wavefunction restored from record3021.1Symmetry=2S= 0.0NSTATE=2
Wavefunction restored from record3031.1Symmetry=1S= 1.0NSTATE=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= 0.0MS= 0.0
Symmetry of ket wavefunction: 1 S= 1.0MS= 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 record3041.1Symmetry=2S= 1.0NSTATE=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= 0.0MS= 0.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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= 1.0MS= 0.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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= 0.0MS= 0.0
Symmetry of ket wavefunction: 1 S= 1.0MS= 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= 0.0MS= 0.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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= 1.0MS= 0.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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= 0.0MS= 0.0
Symmetry of ket wavefunction: 1 S= 1.0MS= 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= 1.0MS= 1.0
Symmetry of ket wavefunction: 1 S= 1.0MS= 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= 0.0MS= 0.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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= 1.0MS= 1.0
Symmetry of ket wavefunction: 2 S= 1.0MS= 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> 0.999996220.00089838 -0.00079310 -0.00028609 -0.00098131 -0.00217352 -0.00029218 -0.00052188
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
2 1|0 0> 0.000000210.000821750.026498450.071180930.00495596 -0.252588230.001073320.96457447
0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.000000000.00000000
1 1|1 0> 0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.000000000.000000000.00000000
-0.000928900.99905907 -0.021175790.00747915 -0.008905300.00126808 -0.03598171 -0.00040346
2 1|1 0> 0.00000000 -0.00000000 -0.00000000 -0.000000000.00000000 -0.000000000.000000000.00000000
0.00066687 -0.00001382 -0.329443670.057970580.94198496 -0.00204368 -0.02767082 -0.00057185
1 2|1 1>+ 0.000902080.024144030.88143939 -0.337931980.32906143 -0.00043399 -0.00007346 -0.00110169
-0.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000
2 2|1 1>+ 0.000237290.03599952 -0.009965530.001452250.02572536 -0.017044830.99880889 -0.00557110
-0.000000000.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
1 2|1 1>- 0.00000000 -0.000000000.00000000 -0.00000000 -0.00000000 -0.00000000 -0.000000000.00000000
0.000600240.000615520.336571540.936650570.060079050.020728520.00037169 -0.07324801
2 2|1 1>- -0.000000000.000000000.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000
0.00224163 -0.00046120 -0.00074329 -0.001498610.002607580.967196100.017862290.25337287
=> 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> -0.004248840.02234530 -0.00451030 -0.05214400 -0.008174050.998305200.005898550.00532983
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
2 2|0 0> 0.00252347 -0.00419688 -0.00457215 -0.06449182 -0.00767874 -0.00866029 -0.002436970.99782564
-0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
1 1|1 1>+ 0.996803690.067021070.02236020 -0.00088565 -0.009053110.002521660.03601192 -0.00215361
-0.00000000 -0.00000000 -0.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000
2 1|1 1>+ 0.00002169 -0.000524270.32870614 -0.136015940.934175520.001878150.02764479 -0.00001438
0.000000000.000000000.00000000 -0.000000000.00000000 -0.000000000.00000000 -0.00000000
1 1|1 1>- 0.000000000.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.000000000.00000000
-0.066992560.997487900.000855980.001238140.00050370 -0.02255862 -0.000602860.00425545
2 1|1 1>- 0.000000000.000000000.00000000 -0.000000000.00000000 -0.000000000.00000000 -0.00000000
0.00036999 -0.000409980.068326280.986919050.119470620.052481740.002643530.06547866
1 2|1 0> 0.000000000.000000000.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
-0.02403370 -0.002219460.94161671 -0.02466101 -0.334913690.00017066 -0.000082270.00019610
2 2|1 0> -0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
-0.03594748 -0.00194090 -0.009989960.00133361 -0.02583990 -0.006211260.998944850.00231011
Eigenvalues of the spin-orbit matrix
....................................
NrSym 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 SymState Sym Spin / Nr. 1 2 3 4 5 6 7 8
11 1 1|0 0> 0.999996220.00089838 -0.00079310 -0.00028609 -0.00098131 -0.00217352 -0.00029218 -0.00052188
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
21 2 1|0 0> 0.000000210.000821750.026498450.071180930.00495596 -0.252588230.001073320.96457447
0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.000000000.00000000
31 1 1|1 0> 0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.000000000.000000000.00000000
-0.000928900.99905907 -0.021175790.00747915 -0.008905300.00126808 -0.03598171 -0.00040346
41 2 1|1 0> 0.00000000 -0.00000000 -0.00000000 -0.000000000.00000000 -0.000000000.000000000.00000000
0.00066687 -0.00001382 -0.329443670.057970580.94198496 -0.00204368 -0.02767082 -0.00057185
51 1 2|1 1>+ 0.000902080.024144030.88143939 -0.337931980.32906143 -0.00043399 -0.00007346 -0.00110169
-0.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000
61 2 2|1 1>+ 0.000237290.03599952 -0.009965530.001452250.02572536 -0.017044830.99880889 -0.00557110
-0.000000000.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
71 1 2|1 1>- 0.00000000 -0.000000000.00000000 -0.00000000 -0.00000000 -0.00000000 -0.000000000.00000000
0.000600240.000615520.336571540.936650570.060079050.020728520.00037169 -0.07324801
81 2 2|1 1>- -0.000000000.000000000.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000
0.00224163 -0.00046120 -0.00074329 -0.001498610.002607580.967196100.017862290.25337287
92 1 2|0 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
102 2 2|0 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
112 1 1|1 1>+ 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
122 2 1|1 1>+ 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
132 1 1|1 1>- 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
142 2 1|1 1>- 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
152 1 2|1 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
162 2 2|1 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
Total
Nr SymState Sym Spin / Nr. 9 10 11 12 13 14 15 16
11 1 1|0 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
21 2 1|0 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
31 1 1|1 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
41 2 1|1 0> 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
51 1 2|1 1>+ 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
61 2 2|1 1>+ 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
71 1 2|1 1>- 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
81 2 2|1 1>- 0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
92 1 2|0 0> -0.004248840.02234530 -0.00451030 -0.05214400 -0.008174050.998305200.005898550.00532983
0.000000000.000000000.000000000.000000000.000000000.000000000.000000000.00000000
102 2 2|0 0> 0.00252347 -0.00419688 -0.00457215 -0.06449182 -0.00767874 -0.00866029 -0.002436970.99782564
-0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
112 1 1|1 1>+ 0.996803690.067021070.02236020 -0.00088565 -0.009053110.002521660.03601192 -0.00215361
-0.00000000 -0.00000000 -0.000000000.000000000.00000000 -0.000000000.00000000 -0.00000000
122 2 1|1 1>+ 0.00002169 -0.000524270.32870614 -0.136015940.934175520.001878150.02764479 -0.00001438
0.000000000.000000000.00000000 -0.000000000.00000000 -0.000000000.00000000 -0.00000000
132 1 1|1 1>- 0.000000000.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.000000000.00000000
-0.066992560.997487900.000855980.001238140.00050370 -0.02255862 -0.000602860.00425545
142 2 1|1 1>- 0.000000000.000000000.00000000 -0.000000000.00000000 -0.000000000.00000000 -0.00000000
0.00036999 -0.000409980.068326280.986919050.119470620.052481740.002643530.06547866
152 1 2|1 0> 0.000000000.000000000.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
-0.02403370 -0.002219460.94161671 -0.02466101 -0.334913690.00017066 -0.000082270.00019610
162 2 2|1 0> -0.00000000 -0.00000000 -0.000000000.00000000 -0.00000000 -0.000000000.00000000 -0.00000000
-0.03594748 -0.00194090 -0.009989960.00133361 -0.02583990 -0.006211260.998944850.00231011
Composition of spin-orbit eigenvectors
======================================
Total
Nr SymState Sym Spin / Nr. 1 2 3 4 5 6 7 8
11 1 1|0 0> 100.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
21 2 1|0 0> 0.00% 0.00% 0.07% 0.51% 0.00% 6.38% 0.00% 93.04%
31 1 1|1 0> 0.00% 99.81% 0.04% 0.01% 0.01% 0.00% 0.13% 0.00%
41 2 1|1 0> 0.00% 0.00% 10.85% 0.34% 88.73% 0.00% 0.08% 0.00%
51 1 2|1 1>+ 0.00% 0.06% 77.69% 11.42% 10.83% 0.00% 0.00% 0.00%
61 2 2|1 1>+ 0.00% 0.13% 0.01% 0.00% 0.07% 0.03% 99.76% 0.00%
71 1 2|1 1>- 0.00% 0.00% 11.33% 87.73% 0.36% 0.04% 0.00% 0.54%
81 2 2|1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 93.55% 0.03% 6.42%
92 1 2|0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
102 2 2|0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
112 1 1|1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
122 2 1|1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
132 1 1|1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
142 2 1|1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
152 1 2|1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
162 2 2|1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
Total
Nr SymState Sym Spin / Nr. 9 10 11 12 13 14 15 16
11 1 1|0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
21 2 1|0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
31 1 1|1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
41 2 1|1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
51 1 2|1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
61 2 2|1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
71 1 2|1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
81 2 2|1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
92 1 2|0 0> 0.00% 0.05% 0.00% 0.27% 0.01% 99.66% 0.00% 0.00%
102 2 2|0 0> 0.00% 0.00% 0.00% 0.42% 0.01% 0.01% 0.00% 99.57%
112 1 1|1 1>+ 99.36% 0.45% 0.05% 0.00% 0.01% 0.00% 0.13% 0.00%
122 2 1|1 1>+ 0.00% 0.00% 10.80% 1.85% 87.27% 0.00% 0.08% 0.00%
132 1 1|1 1>- 0.45% 99.50% 0.00% 0.00% 0.00% 0.05% 0.00% 0.00%
142 2 1|1 1>- 0.00% 0.00% 0.47% 97.40% 1.43% 0.28% 0.00% 0.43%
152 1 2|1 0> 0.06% 0.00% 88.66% 0.06% 11.22% 0.00% 0.00% 0.00%
162 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)
**********************************************************************************************************************************
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
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~~~ 你的笑 发表于 2019-1-2 15:24
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 :L:L:L:L:L
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