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conan3020鐵桿木蟲 (著名寫手)
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[求助]
hyperchem里計算軌道系數(shù)問題
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| 大家好,現(xiàn)小蟲用hyperchem計算一個物質(zhì)的軌道系數(shù)。要如何設(shè)置才會在log文件里出現(xiàn)各個軌道下某個原子在s,p軌道下的系數(shù)。謝謝! |
鐵桿木蟲 (著名寫手)
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************************************************************ 大家?guī)蛶兔Π,就是如何能得到如下信息~~謝謝啦 ***************** Eigenvalues(a.u.) and Eigenvectors Mol. Orbital 1 2 3 4 5 6 Symmetry: 1 AG 1 BU 2 AG 2 BU 3 AG 3 BU Eigenvalue -1.50248 -1.48643 -1.45982 -1.42246 -1.37513 -1.31903 S C 1 0.24537 0.24523 0.00391 -0.23962 -0.25370 -0.03715 Px C 1 0.02431 0.04073 0.03339 -0.00673 -0.05835 -0.07425 Py C 1 0.03218 0.00550 -0.05516 -0.06573 0.01293 0.11181 Pz C 1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 S C 2 0.26295 0.19581 -0.11451 -0.28382 -0.11013 0.18480 Px C 2 -0.03567 -0.00847 0.04442 0.03613 -0.03807 -0.07706 Py C 2 -0.01805 -0.04497 -0.03953 0.03037 0.10133 0.06396 Pz C 2 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 S C 3 0.27655 0.12156 -0.22251 -0.22329 0.11561 0.26824 Px C 3 0.03105 0.03421 -0.00743 -0.05669 -0.03678 0.05027 Py C 3 0.03015 -0.02101 -0.05672 0.02375 0.10110 0.01100 Pz C 3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 S C 4 0.28269 0.04515 -0.27587 -0.09134 0.25596 0.13217 Px C 4 -0.03497 0.01561 0.04241 -0.03089 -0.05751 0.04254 Py C 4 -0.02521 -0.04013 0.01402 0.08164 0.01070 -0.11877 Pz C 4 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 S C 5 0.28269 -0.04515 -0.27587 0.09134 0.25596 -0.13217 Px C 5 0.03497 0.01561 -0.04241 -0.03089 0.05751 0.04254 Py C 5 0.02521 -0.04013 -0.01402 0.08164 -0.01070 -0.11877 Pz C 5 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 S C 6 0.27655 -0.12157 -0.22251 0.22329 0.11562 -0.26824 Px C 6 -0.03105 0.03421 0.00743 -0.05669 0.03678 0.05027 Py C 6 -0.03015 -0.02101 0.05672 0.02375 -0.10110 0.01100 Pz C 6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 S C 7 0.26295 -0.19581 -0.11451 0.28382 -0.11013 -0.18480 Px C 7 0.03567 -0.00847 -0.04442 0.03613 0.03807 -0.07706 Py C 7 0.01805 -0.04497 0.03953 0.03037 -0.10133 0.06396 Pz C 7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 S C 8 0.24537 -0.24523 0.00391 0.23962 -0.25369 0.03715 Px C 8 -0.02431 0.04072 -0.03339 -0.00673 0.05835 -0.07425 Py C 8 -0.03218 0.00550 0.05516 -0.06573 -0.01293 0.11181 Pz C 8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 S C 9 0.21992 -0.27758 0.13598 0.09728 -0.25857 0.24844 Px C 9 0.03303 -0.02935 -0.01209 0.05502 -0.05680 0.00626 Py C 9 0.00964 -0.03427 0.06242 -0.06121 0.00818 0.07840 Pz C 9 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 S C 10 0.19316 -0.28328 0.22772 -0.06360 -0.12235 0.24563 Px C 10 -0.01574 0.03329 -0.04866 0.05260 -0.03602 -0.00273 Py C 10 -0.03117 0.02988 0.01084 -0.06732 0.10050 -0.08091 Pz C 10 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 S C 11 0.15869 -0.26318 0.28225 -0.21966 0.10441 0.02750 Px C 11 0.02736 -0.03955 0.02893 0.00155 -0.04090 0.07520 Py C 11 0.00059 -0.01184 0.03716 -0.07091 0.10063 -0.11184 Pz C 11 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 S C 12 0.12192 -0.21718 0.26784 -0.27170 0.23741 -0.17544 Px C 12 -0.00490 0.01247 -0.02409 0.03970 -0.05789 0.07612 Py C 12 -0.03117 0.05079 -0.05154 0.03260 0.00183 -0.04535 Pz C 12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 S C 13 0.21992 0.27758 0.13598 -0.09728 -0.25857 -0.24844 Px C 13 -0.03303 -0.02934 0.01209 0.05502 0.05680 0.00626 Py C 13 -0.00964 -0.03427 -0.06241 -0.06121 -0.00818 0.07840 Pz C 13 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 S C 14 0.19316 0.28328 0.22772 0.06360 -0.12235 -0.24563 Px C 14 0.01574 0.03329 0.04865 0.05260 0.03602 -0.00273 Py C 14 0.03117 0.02988 -0.01084 -0.06732 -0.10050 -0.08091 Pz C 14 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 S C 15 0.15870 0.26318 0.28224 0.21966 0.10441 -0.02750 Px C 15 -0.02736 -0.03955 -0.02893 0.00155 0.04090 0.07520 Py C 15 -0.00059 -0.01184 -0.03716 -0.07091 -0.10063 -0.11184 Pz C 15 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 S C 16 0.12192 0.21718 0.26783 0.27170 0.23741 0.17544 Px C 16 0.00490 0.01247 0.02409 0.03970 0.05789 0.07612 Py C 16 0.03117 0.05079 0.05154 0.03260 -0.00183 -0.04535 Pz C 16 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 S C 31 0.07510 -0.14048 0.18909 -0.22059 0.23871 -0.24682 Px C 31 0.01810 -0.03306 0.04259 -0.04609 0.04402 -0.03662 Py C 31 -0.01800 0.03240 -0.04060 0.04192 -0.03690 0.02607 Pz C 31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 S C 32 0.07510 0.14048 0.18909 0.22059 0.23871 0.24682 Px C 32 -0.01810 -0.03306 -0.04259 -0.04609 -0.04402 -0.03662 Py C 32 0.01800 0.03241 0.04060 0.04192 0.03690 0.02607 Pz C 32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 S H 19 0.11267 0.04976 -0.08849 -0.08867 0.04326 0.10120 S H 20 0.11531 0.01769 -0.11067 -0.03485 0.09932 0.04827 S H 21 0.11531 -0.01769 -0.11067 0.03485 0.09932 -0.04827 S H 22 0.11267 -0.04976 -0.08849 0.08867 0.04326 -0.10120 S H 23 0.10738 -0.07889 -0.04668 0.11179 -0.04114 -0.07080 S H 24 0.09989 -0.09961 0.00247 0.09376 -0.09854 0.01572 S H 25 0.08995 -0.11240 0.05373 0.03937 -0.10020 0.09260 S H 26 0.07846 -0.11452 0.09148 -0.02588 -0.04640 0.09247 S H 27 0.06512 -0.10712 0.11331 -0.08641 0.03985 0.01065 S H 28 0.08995 0.11240 0.05373 -0.03937 -0.10020 -0.09260 S H 29 0.07846 0.11452 0.09148 0.02588 -0.04640 -0.09247 S H 30 0.06512 0.10712 0.11331 0.08641 0.03985 -0.01065 S H 17 0.09989 0.09961 0.00247 -0.09376 -0.09854 -0.01572 S H 18 0.10738 0.07889 -0.04668 -0.11179 -0.04114 0.07080 S H 33 0.04833 -0.08541 0.10385 -0.10307 0.08709 -0.06073 S H 34 0.04833 0.08541 0.10385 0.10307 0.08709 0.06073 S H 35 0.02725 -0.05159 0.07093 -0.08541 0.09659 -0.10583 S H 36 0.03221 -0.06026 0.08117 -0.09488 0.10316 -0.10770 S H 37 0.03221 -0.06026 0.08117 -0.09488 0.10316 -0.10770 S H 38 0.02725 0.05159 0.07092 0.08541 0.09659 0.10583 S H 39 0.03221 0.06026 0.08117 0.09488 0.10316 0.10770 S H 40 0.03221 0.06026 0.08117 0.09488 0.10316 0.10770 |
鐵桿木蟲 (著名寫手)
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