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[求助]
求助 关于TD-DFT计算的Excitation energies and oscillator strengths问题
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大家有没有遇到这样的问题： 小弟刚接触高斯计算不久，有很多疑问，请大家谅解。 在做TD-DFT计算的时候，我们可以得到关于Excitation energies and oscillator strengths 的很多数据，该怎样选取呢？ 1.oscillator strengths 是什么意思啊？这个值越大的话说明这个配合物越稳定吗？ 2.实验测得的紫外吸收峰在305nm。其中有一组数据是关于波长的，但是计算值在305nm左右的数值处的f值很小，是不是不能用这组数据，而应该选取f值大的Excited State 8和10 的数值处得波长呢？这是不是说明计算值与实验值不太吻合呢？ 请大家帮帮忙，谢谢了. Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.2475 eV 381.79 nm f=0.0001 81 -> 85 0.38220 82 -> 85 0.56239 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.4143 eV 363.14 nm f=0.0906 84 -> 85 0.69330 Excited State 3: Singlet-A 3.7867 eV 327.42 nm f=0.0012 79 -> 85 0.67769 82 -> 85 -0.15333 Excited State 4: Singlet-A 4.0184 eV 308.54 nm f=0.0002 83 -> 85 0.70359 Excited State 5: Singlet-A 4.0379 eV 307.05 nm f=0.0000 79 -> 85 -0.13589 81 -> 85 0.58251 82 -> 85 -0.37591 Excited State 6: Singlet-A 4.1912 eV 295.82 nm f=0.0084 80 -> 85 0.43139 84 -> 86 0.53400 Excited State 7: Singlet-A 4.6279 eV 267.91 nm f=0.0001 79 -> 86 -0.21172 81 -> 86 0.33189 82 -> 86 0.56668 Excited State 8: Singlet-A 4.9785 eV 249.04 nm f=0.3776 78 -> 86 -0.11402 80 -> 85 0.43717 83 -> 86 -0.35434 84 -> 86 -0.38849 Excited State 9: Singlet-A 5.0178 eV 247.09 nm f=0.0001 79 -> 86 0.59209 81 -> 86 0.35205 Excited State 10: Singlet-A 5.0883 eV 243.66 nm f=0.2031 80 -> 85 0.27805 83 -> 86 0.60901 84 -> 86 -0.18699 Excited State 11: Singlet-A 5.0944 eV 243.37 nm f=0.0000 79 -> 86 -0.29505 81 -> 86 0.50041 82 -> 86 -0.39298 Excited State 12: Singlet-A 5.3249 eV 232.84 nm f=0.0052 78 -> 85 0.57340 80 -> 85 0.10216 80 -> 86 0.32926 84 -> 87 -0.18926 Excited State 13: Singlet-A 5.4918 eV 225.76 nm f=0.0001 81 -> 87 0.23011 81 -> 88 0.51831 82 -> 87 -0.17082 82 -> 88 -0.36444 Excited State 14: Singlet-A 5.6017 eV 221.33 nm f=0.0178 78 -> 85 0.29961 80 -> 86 -0.25570 84 -> 87 0.53504 84 -> 89 0.15934 Excited State 15: Singlet-A 5.8586 eV 211.63 nm f=0.0000 79 -> 86 0.11171 81 -> 87 0.34601 82 -> 87 0.54309 82 -> 89 0.13191 Excited State 16: Singlet-A 5.9771 eV 207.43 nm f=0.2495 78 -> 85 -0.12503 80 -> 86 0.39467 84 -> 87 0.30299 84 -> 88 0.44327 Excited State 17: Singlet-A 6.1573 eV 201.36 nm f=0.2072 76 -> 85 0.17105 78 -> 85 0.10221 80 -> 86 -0.29085 83 -> 87 -0.11200 84 -> 87 -0.18413 84 -> 88 0.52755 84 -> 89 0.14251 Excited State 18: Singlet-A 6.1814 eV 200.58 nm f=0.0000 72 -> 85 0.20901 77 -> 85 0.62967 79 -> 87 0.20058 Excited State 19: Singlet-A 6.2392 eV 198.72 nm f=0.0006 77 -> 85 -0.20575 79 -> 87 0.55929 81 -> 87 0.21595 81 -> 88 -0.11120 82 -> 87 -0.14012 82 -> 89 0.18050 Excited State 20: Singlet-A 6.2414 eV 198.65 nm f=0.0437 83 -> 87 0.68927 Excited State 21: Singlet-A 6.3144 eV 196.35 nm f=0.0140 76 -> 85 0.26947 78 -> 85 -0.16423 78 -> 86 0.10459 80 -> 86 0.18768 80 -> 87 0.29254 84 -> 89 0.47435 Excited State 22: Singlet-A 6.3285 eV 195.91 nm f=0.0002 79 -> 87 -0.25693 81 -> 87 0.50029 81 -> 88 -0.20123 82 -> 87 -0.31330 82 -> 88 0.16314 Excited State 23: Singlet-A 6.4726 eV 191.55 nm f=0.3855 76 -> 85 0.14518 78 -> 86 0.60473 80 -> 85 0.12366 80 -> 86 -0.13652 80 -> 89 -0.14235 84 -> 89 -0.17723 Excited State 24: Singlet-A 6.5464 eV 189.39 nm f=0.0850 76 -> 85 0.51460 78 -> 86 -0.20147 80 -> 87 0.13117 84 -> 87 0.13938 84 -> 89 -0.34887 Excited State 25: Singlet-A 6.6409 eV 186.70 nm f=0.0001 79 -> 87 -0.21033 79 -> 89 -0.15099 81 -> 87 -0.12773 81 -> 88 -0.12815 81 -> 89 0.28483 82 -> 87 -0.17544 82 -> 88 -0.19037 82 -> 89 0.49132 Excited State 26: Singlet-A 6.6996 eV 185.06 nm f=0.0565 73 -> 85 0.18994 74 -> 85 0.58297 76 -> 85 0.14020 80 -> 87 -0.29427 Excited State 27: Singlet-A 6.7441 eV 183.84 nm f=0.0000 75 -> 85 0.70256 Excited State 28: Singlet-A 6.8189 eV 181.82 nm f=0.1182 83 -> 88 0.67762 Excited State 29: Singlet-A 6.8258 eV 181.64 nm f=0.0014 84 -> 90 0.65522 84 -> 91 -0.22891 Excited State 30: Singlet-A 6.8542 eV 180.89 nm f=0.0000 79 -> 89 -0.13717 81 -> 88 0.37507 82 -> 88 0.52513 82 -> 89 0.21603 Excited State 31: Singlet-A 6.8976 eV 179.75 nm f=0.0451 71 -> 85 0.13199 73 -> 85 -0.23418 74 -> 85 0.35673 76 -> 85 -0.13473 76 -> 86 0.16600 80 -> 87 0.42768 84 -> 89 -0.12696 Excited State 32: Singlet-A 6.9538 eV 178.30 nm f=0.0000 68 -> 85 -0.27936 70 -> 85 0.12259 72 -> 85 0.58593 77 -> 85 -0.20921 Excited State 33: Singlet-A 7.0100 eV 176.87 nm f=0.0000 79 -> 88 -0.13393 79 -> 89 0.42593 81 -> 89 0.48440 82 -> 89 -0.17562 Excited State 34: Singlet-A 7.0105 eV 176.85 nm f=0.0022 73 -> 85 -0.32668 83 -> 89 0.59537 Excited State 35: Singlet-A 7.0442 eV 176.01 nm f=0.0155 73 -> 85 0.48182 76 -> 85 -0.11407 76 -> 86 0.22954 80 -> 87 0.15257 83 -> 89 0.36643 Excited State 36: Singlet-A 7.0642 eV 175.51 nm f=0.0000 79 -> 88 -0.14851 79 -> 89 0.46735 81 -> 89 -0.36168 82 -> 89 0.32681 Excited State 37: Singlet-A 7.1029 eV 174.55 nm f=0.0026 83 -> 90 0.68498 84 -> 91 0.14839 Excited State 38: Singlet-A 7.1846 eV 172.57 nm f=0.0000 68 -> 85 -0.11324 72 -> 86 0.22168 77 -> 86 0.64445 Excited State 39: Singlet-A 7.2629 eV 170.71 nm f=0.0193 71 -> 85 0.46392 73 -> 85 0.19582 76 -> 86 -0.27182 78 -> 87 -0.14071 80 -> 89 0.33015 Excited State 40: Singlet-A 7.2894 eV 170.09 nm f=0.0000 79 -> 88 0.66061 79 -> 89 0.20061 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 730. |
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4楼2011-05-02 15:12:52
liurenmingok
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2楼2011-05-01 22:52:05
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5楼2011-05-02 20:57:33
