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[求助]
请问如何每个spin-orbit-coupling 态中所含的weights of spin-orbit free states?
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请问如何从“Basis states eigenvectors" 和"Composition of spin-orbit eigenvector"分析出每个spin-orbit-coupling 态中所含的weights of spin-orbit free states? 我的自旋轨道计算结果如下： 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 -242.17404275 -0.00057895 -127.07 0.00000000 0.00 0.0000 2 1 -242.02030189 0.15316191 33615.15 0.15374087 33742.22 4.1835 3 1 -242.01211023 0.16135357 35413.01 0.16193252 35540.08 4.4064 4 1 -242.00478518 0.16867862 37020.68 0.16925757 37147.74 4.6057 5 1 -241.96380465 0.20965915 46014.86 0.21023810 46141.93 5.7209 6 1 -241.94033400 0.23312980 51166.08 0.23370876 51293.14 6.3595 7 2 -242.03143331 0.14203049 31172.09 0.14260945 31299.16 3.8806 8 2 -242.01213828 0.16132552 35406.86 0.16190447 35533.92 4.4056 9 2 -242.01105275 0.16241105 35645.10 0.16299000 35772.17 4.4352 10 2 -242.00478895 0.16867485 37019.85 0.16925380 37146.92 4.6056 11 2 -242.00359588 0.16986792 37281.70 0.17044687 37408.76 4.6381 12 2 -241.93233297 0.24113083 52922.10 0.24170978 53049.17 6.5773 13 2 -241.92720866 0.24625514 54046.76 0.24683410 54173.82 6.7167 14 3 -242.03142856 0.14203524 31173.13 0.14261419 31300.20 3.8807 15 3 -242.02308099 0.15038281 33005.21 0.15096176 33132.28 4.1079 16 3 -242.01090546 0.16255834 35677.43 0.16313729 35804.50 4.4392 17 3 -242.00692579 0.16653801 36550.87 0.16711696 36677.93 4.5475 18 3 -242.00122087 0.17224293 37802.95 0.17282189 37930.02 4.7027 19 3 -241.97851753 0.19494627 42785.76 0.19552522 42912.82 5.3205 20 3 -241.93974467 0.23371913 51295.42 0.23429808 51422.49 6.3756 21 3 -241.93222352 0.24124028 52946.12 0.24181923 53073.19 6.5802 22 4 -242.03139512 0.14206868 31180.47 0.14264764 31307.54 3.8816 23 4 -242.02076944 0.15269436 33512.54 0.15327332 33639.60 4.1708 24 4 -242.01136499 0.16209881 35576.58 0.16267776 35703.64 4.4267 25 4 -242.01090396 0.16255984 35677.76 0.16313879 35804.83 4.4392 26 4 -241.94590198 0.22756182 49944.05 0.22814077 50071.11 6.2080 27 4 -241.94044993 0.23301387 51140.63 0.23359282 51267.70 6.3564 28 4 -241.93224678 0.24121702 52941.02 0.24179597 53068.08 6.5796 E0 = -242.17346380 is the energy of the lowest zeroth-order state E1 = -242.17404275 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> 0.99819745 0.05719155 0.00399086 -0.00126564 0.00089629 0.01768153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 1 1 1 |0 0> -0.00031715 0.01155105 0.00133954 0.00254861 0.99746606 -0.07014016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 1 1 2 |1 1>+ -0.05735291 0.99747189 0.03923791 -0.00916823 -0.01142125 0.00252250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 1 1 2 |1 1>+ -0.01756812 -0.00261250 -0.00276045 0.00086480 0.07015981 0.99737344 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 1 1 3 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00193258 -0.04021825 0.94088255 -0.33632013 0.00025347 0.00273850 0.00000000 0.00000000 6 1 1 4 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00010998 -0.00460440 0.33641504 0.94169840 -0.00278343 0.00030026 0.00000000 0.00000000 7 2 1 2 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07669383 0.04441993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 2 1 2 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.01794784 0.00246583 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 2 1 1 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.99687994 -0.00267224 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 2 1 1 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00472050 0.03658748 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 0.00099429 0.00052111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 2 1 3 |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 -0.00031693 0.94051115 13 2 1 4 |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 0.00171349 -0.33483357 14 3 1 3 |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 15 3 1 3 |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 16 3 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 17 3 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 18 3 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 19 3 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 20 3 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 21 3 1 4 |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 22 4 1 4 |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 23 4 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 24 4 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 25 4 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 26 4 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 27 4 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 28 4 1 3 |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 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 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 3 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 4 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 5 1 1 3 |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 1 4 |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 7 2 1 2 |0 0> 0.14552982 0.04738353 0.98404593 -0.01932872 0.00089585 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 2 1 2 |0 0> -0.00819058 0.00131566 0.00315943 0.08303755 0.99634219 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 1 |1 1>+ -0.01607273 -0.00507154 -0.07492958 0.00198460 0.01791092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 2 1 1 |1 1>+ 0.98824321 -0.01350738 -0.14750719 0.00102736 0.00851845 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>+ 0.00252780 0.00155866 0.01909624 0.99635618 -0.08306393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 2 1 3 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.03812426 0.33344242 -0.05284795 -0.00014598 -0.00290733 0.00000000 0.00000000 0.00000000 13 2 1 4 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02027734 0.94146621 -0.03336517 -0.00071564 -0.00005152 0.00000000 0.00000000 0.00000000 14 3 1 3 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00215959 0.01383645 -0.00097493 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 3 1 3 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02825844 0.22665410 0.00144098 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 3 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 0.99525575 0.09003395 -0.00236736 17 3 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 0.00422513 -0.02908796 0.99932972 18 3 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 0.00065155 -0.00392610 0.00010404 19 3 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 -0.08632293 0.96910131 0.02951663 20 3 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 0.03448749 0.01764718 0.02055440 21 3 1 4 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00186650 -0.00025527 -0.00614478 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 4 1 4 |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 23 4 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 24 4 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 25 4 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 26 4 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 27 4 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 28 4 1 3 |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 Total Nr Sym State Sym Spin / Nr. 17 18 19 20 21 22 23 24 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 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 3 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 4 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 5 1 1 3 |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 1 4 |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 7 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 8 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 9 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 10 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 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 1 3 |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 13 2 1 4 |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 3 1 3 |0 0> 0.47945928 0.87744650 0.00180013 -0.00236800 0.00072928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 3 1 3 |0 0> -0.00383523 -0.00390195 0.96417699 -0.13276382 0.02310570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00201064 -0.00017899 0.00290686 -0.03642299 0.00388873 0.00000000 0.00000000 0.00000000 17 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00601826 -0.00177187 0.00259315 -0.02062552 0.00215841 0.00000000 0.00000000 0.00000000 18 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00077687 -0.00001634 -0.00723514 0.11354323 0.99349843 0.00000000 0.00000000 0.00000000 19 3 1 2 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00574921 -0.01180775 -0.22820664 0.01639835 0.00034250 0.00000000 0.00000000 0.00000000 20 3 1 2 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00123594 0.00162427 0.13494965 0.98359295 -0.11138244 0.00000000 0.00000000 0.00000000 21 3 1 4 |1 1>+ 0.87751276 -0.47950723 0.00151437 -0.00023890 0.00071748 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 4 1 4 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009558 -0.00124958 -0.03489648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 4 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 0.99752970 -0.06013373 0.00049888 24 4 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 0.00345689 0.03070553 -0.05290754 25 4 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 0.00044694 0.00291777 -0.00010058 26 4 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 0.06005883 0.99708734 -0.03367334 27 4 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 -0.03621985 0.00196878 0.00371183 28 4 1 3 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00184355 0.03527040 0.99741421 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Total Nr Sym State Sym Spin / Nr. 25 26 27 28 1 1 1 1 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 1 1 1 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 1 1 2 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 1 1 2 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 1 1 3 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 1 1 4 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 2 1 2 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 2 1 2 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 2 1 1 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 2 1 1 |1 1>+ 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 12 2 1 3 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 2 1 4 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 3 1 3 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 3 1 3 |0 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 3 1 1 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 3 1 2 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 3 1 2 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21 3 1 4 |1 1>+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 4 1 4 |0 0> -0.00173740 0.99938791 -0.00106743 -0.00056043 0.00000000 0.00000000 0.00000000 0.00000000 23 4 1 1 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 -0.00232390 0.00007396 0.03608733 0.00323775 24 4 1 1 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.99791026 -0.00005102 0.02044299 0.00179232 25 4 1 1 |1 0> 0.00000000 0.00000000 0.00000000 0.00000000 0.00009842 0.00045511 -0.09678396 0.99530092 26 4 1 2 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 -0.03266744 0.00001815 -0.00003991 -0.00295404 27 4 1 2 |1 1>- 0.00000000 0.00000000 0.00000000 0.00000000 -0.02028378 0.00120972 0.99443668 0.09671224 28 4 1 3 |1 1>+ 0.05184685 0.03495895 -0.00268286 -0.00028543 0.00000000 0.00000000 0.00000000 0.00000000 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> 99.64% 0.33% 0.00% 0.00% 0.00% 0.03% 0.00% 0.00% 2 1 1 1 |0 0> 0.00% 0.01% 0.00% 0.00% 99.49% 0.49% 0.00% 0.00% 3 1 1 2 |1 1>+ 0.33% 99.50% 0.15% 0.01% 0.01% 0.00% 0.00% 0.00% 4 1 1 2 |1 1>+ 0.03% 0.00% 0.00% 0.00% 0.49% 99.48% 0.00% 0.00% 5 1 1 3 |1 1>- 0.00% 0.16% 88.53% 11.31% 0.00% 0.00% 0.00% 0.00% 6 1 1 4 |1 0> 0.00% 0.00% 11.32% 88.68% 0.00% 0.00% 0.00% 0.00% 7 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.59% 0.20% 8 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.03% 0.00% 9 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 99.38% 0.00% 10 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.13% 11 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 12 2 1 3 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 88.46% 13 2 1 4 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 11.21% 14 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 15 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 16 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 17 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 18 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 19 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 20 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 21 3 1 4 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 22 4 1 4 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 23 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 24 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 25 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 26 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 27 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 28 4 1 3 |1 1>+ 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 1 1 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 3 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 4 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 5 1 1 3 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 6 1 1 4 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 7 2 1 2 |0 0> 2.12% 0.22% 96.83% 0.04% 0.00% 0.00% 0.00% 0.00% 8 2 1 2 |0 0> 0.01% 0.00% 0.00% 0.69% 99.27% 0.00% 0.00% 0.00% 9 2 1 1 |1 1>+ 0.03% 0.00% 0.56% 0.00% 0.03% 0.00% 0.00% 0.00% 10 2 1 1 |1 1>+ 97.66% 0.02% 2.18% 0.00% 0.01% 0.00% 0.00% 0.00% 11 2 1 1 |1 1>+ 0.00% 0.00% 0.04% 99.27% 0.69% 0.00% 0.00% 0.00% 12 2 1 3 |1 0> 0.15% 11.12% 0.28% 0.00% 0.00% 0.00% 0.00% 0.00% 13 2 1 4 |1 1>- 0.04% 88.64% 0.11% 0.00% 0.00% 0.00% 0.00% 0.00% 14 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.02% 0.00% 15 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.08% 5.14% 0.00% 16 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 99.05% 0.81% 0.00% 17 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.08% 99.87% 18 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 19 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.75% 93.92% 0.09% 20 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.12% 0.03% 0.04% 21 3 1 4 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 22 4 1 4 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 23 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 24 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 25 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 26 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 27 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 28 4 1 3 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% Total Nr Sym State Sym Spin / Nr. 17 18 19 20 21 22 23 24 1 1 1 1 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 2 1 1 1 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 3 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 4 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 5 1 1 3 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 6 1 1 4 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 7 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 8 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 9 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 10 2 1 1 |1 1>+ 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 1 3 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 13 2 1 4 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 14 3 1 3 |0 0> 22.99% 76.99% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 15 3 1 3 |0 0> 0.00% 0.00% 92.96% 1.76% 0.05% 0.00% 0.00% 0.00% 16 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.13% 0.00% 0.00% 0.00% 0.00% 17 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.04% 0.00% 0.00% 0.00% 0.00% 18 3 1 1 |1 1>- 0.00% 0.00% 0.01% 1.29% 98.70% 0.00% 0.00% 0.00% 19 3 1 2 |1 0> 0.00% 0.01% 5.21% 0.03% 0.00% 0.00% 0.00% 0.00% 20 3 1 2 |1 0> 0.00% 0.00% 1.82% 96.75% 1.24% 0.00% 0.00% 0.00% 21 3 1 4 |1 1>+ 77.00% 22.99% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 22 4 1 4 |0 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.12% 23 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 99.51% 0.36% 0.00% 24 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.09% 0.28% 25 4 1 1 |1 0> 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 26 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.36% 99.42% 0.11% 27 4 1 2 |1 1>- 0.00% 0.00% 0.00% 0.00% 0.00% 0.13% 0.00% 0.00% 28 4 1 3 |1 1>+ 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.12% 99.48% Total Nr Sym State Sym Spin / Nr. 25 26 27 28 1 1 1 1 |0 0> 0.00% 0.00% 0.00% 0.00% 2 1 1 1 |0 0> 0.00% 0.00% 0.00% 0.00% 3 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 4 1 1 2 |1 1>+ 0.00% 0.00% 0.00% 0.00% 5 1 1 3 |1 1>- 0.00% 0.00% 0.00% 0.00% 6 1 1 4 |1 0> 0.00% 0.00% 0.00% 0.00% 7 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 8 2 1 2 |0 0> 0.00% 0.00% 0.00% 0.00% 9 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 10 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 11 2 1 1 |1 1>+ 0.00% 0.00% 0.00% 0.00% 12 2 1 3 |1 0> 0.00% 0.00% 0.00% 0.00% 13 2 1 4 |1 1>- 0.00% 0.00% 0.00% 0.00% 14 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 15 3 1 3 |0 0> 0.00% 0.00% 0.00% 0.00% 16 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 17 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 18 3 1 1 |1 1>- 0.00% 0.00% 0.00% 0.00% 19 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 20 3 1 2 |1 0> 0.00% 0.00% 0.00% 0.00% 21 3 1 4 |1 1>+ 0.00% 0.00% 0.00% 0.00% 22 4 1 4 |0 0> 0.00% 99.88% 0.00% 0.00% 23 4 1 1 |1 0> 0.00% 0.00% 0.13% 0.00% 24 4 1 1 |1 0> 99.58% 0.00% 0.04% 0.00% 25 4 1 1 |1 0> 0.00% 0.00% 0.94% 99.06% 26 4 1 2 |1 1>- 0.11% 0.00% 0.00% 0.00% 27 4 1 2 |1 1>- 0.04% 0.00% 98.89% 0.94% 28 4 1 3 |1 1>+ 0.27% 0.12% 0.00% 0.00% 此外，我的 输入为 {ci;hlsmat,ecp,5010.2,5110.2,5210.2,5310.2,5410.2,5510.2,5610.2,5710.2,5810.2,5910.2,6010.2,6110.2,6210.2,6410.2;print,hls=2,vls=0}为什么最后只打印出8个CI值，它们表示什么意识？ |
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为什么没有人回复呢，是输出文件太长了吗？
2楼2013-11-06 16:41:56