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，。
但是计算值在305nm左右的数值处的f值很小，谢谢了. Ground to excited state transition densities written to RWF633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.2475 eV381.79 nmf=0.0001=0.000 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 eV363.14 nmf=0.0906=0.000 84 -> 85 0.69330 Excited State 3: Singlet-A 3.7867 eV327.42 nmf=0.0012=0.000 79 -> 85 0.67769 82 -> 85 -0.15333 Excited State 4: Singlet-A 4.0184 eV308.54 nmf=0.0002=0.000 83 -> 85 0.70359 Excited State 5: Singlet-A 4.0379 eV307.05 nmf=0.0000=0.000 79 -> 85 -0.13589 81 -> 85 0.58251 82 -> 85 -0.37591 Excited State 6: Singlet-A 4.1912 eV295.82 nmf=0.0084=0.000 80 -> 85 0.43139 84 -> 86 0.53400 Excited State 7: Singlet-A 4.6279 eV267.91 nmf=0.0001=0.000 79 -> 86 -0.21172 81 -> 86 0.33189 82 -> 86 0.56668 Excited State 8: Singlet-A 4.9785 eV249.04 nmf=0.3776=0.000 78 -> 86 -0.11402 80 -> 85 0.43717 83 -> 86 -0.35434 84 -> 86 -0.38849 Excited State 9: Singlet-A 5.0178 eV247.09 nmf=0.0001=0.000 79 -> 86 0.59209 81 -> 86 0.35205 Excited State10: Singlet-A 5.0883 eV243.66 nmf=0.2031=0.000 80 -> 85 0.27805 83 -> 86 0.60901 84 -> 86 -0.18699 Excited State11: Singlet-A 5.0944 eV243.37 nmf=0.0000=0.000 79 -> 86 -0.29505 81 -> 86 0.50041 82 -> 86 -0.39298 Excited State12: Singlet-A 5.3249 eV232.84 nmf=0.0052=0.000 78 -> 85 0.57340 80 -> 85 0.10216 80 -> 86 0.32926 84 -> 87 -0.18926 Excited State13: Singlet-A 5.4918 eV225.76 nmf=0.0001=0.000 81 -> 87 0.23011 81 -> 88 0.51831 82 -> 87 -0.17082 82 -> 88 -0.36444 Excited State14: Singlet-A 5.6017 eV221.33 nmf=0.0178=0.000 78 -> 85 0.29961 80 -> 86 -0.25570 84 -> 87 0.53504 84 -> 89 0.15934 Excited State15: Singlet-A 5.8586 eV211.63 nmf=0.0000=0.000 79 -> 86 0.11171 81 -> 87 0.34601 82 -> 87 0.54309 82 -> 89 0.13191 Excited State16: Singlet-A 5.9771 eV207.43 nmf=0.2495=0.000 78 -> 85 -0.12503 80 -> 86 0.39467 84 -> 87 0.30299 84 -> 88 0.44327 Excited State17: Singlet-A 6.1573 eV201.36 nmf=0.2072=0.000 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 State18: Singlet-A 6.1814 eV200.58 nmf=0.0000=0.000 72 -> 85 0.20901 77 -> 85 0.62967 79 -> 87 0.20058 Excited State19: Singlet-A 6.2392 eV198.72 nmf=0.0006=0.000 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 State20: Singlet-A 6.2414 eV198.65 nmf=0.0437=0.000 83 -> 87 0.68927 Excited State21: Singlet-A 6.3144 eV196.35 nmf=0.0140=0.000 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 State22: Singlet-A 6.3285 eV195.91 nmf=0.0002=0.000 79 -> 87 -0.25693 81 -> 87 0.50029 81 -> 88 -0.20123 82 -> 87 -0.31330 82 -> 88 0.16314 Excited State23: Singlet-A 6.4726 eV191.55 nmf=0.3855=0.000 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 State24: Singlet-A 6.5464 eV189.39 nmf=0.0850=0.000 76 -> 85 0.51460 78 -> 86 -0.20147 80 -> 87 0.13117 84 -> 87 0.13938 84 -> 89 -0.34887 Excited State25: Singlet-A 6.6409 eV186.70 nmf=0.0001=0.000 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 State26: Singlet-A 6.6996 eV185.06 nmf=0.0565=0.000 73 -> 85 0.18994 74 -> 85 0.58297 76 -> 85 0.14020 80 -> 87 -0.29427 Excited State27: Singlet-A 6.7441 eV183.84 nmf=0.0000=0.000 75 -> 85 0.70256 Excited State28: Singlet-A 6.8189 eV181.82 nmf=0.1182=0.000 83 -> 88 0.67762 Excited State29: Singlet-A 6.8258 eV181.64 nmf=0.0014=0.000 84 -> 90 0.65522 84 -> 91 -0.22891 Excited State30: Singlet-A 6.8542 eV180.89 nmf=0.0000=0.000 79 -> 89 -0.13717 81 -> 88 0.37507 82 -> 88 0.52513 82 -> 89 0.21603 Excited State31: Singlet-A 6.8976 eV179.75 nmf=0.0451=0.000 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 State32: Singlet-A 6.9538 eV178.30 nmf=0.0000=0.000 68 -> 85 -0.27936 70 -> 85 0.12259 72 -> 85 0.58593 77 -> 85 -0.20921 Excited State33: Singlet-A 7.0100 eV176.87 nmf=0.0000=0.000 79 -> 88 -0.13393 79 -> 89 0.42593 81 -> 89 0.48440 82 -> 89 -0.17562 Excited State34: Singlet-A 7.0105 eV176.85 nmf=0.0022=0.000 73 -> 85 -0.32668 83 -> 89 0.59537 Excited State35: Singlet-A 7.0442 eV176.01 nmf=0.0155=0.000 73 -> 85 0.48182 76 -> 85 -0.11407 76 -> 86 0.22954 80 -> 87 0.15257 83 -> 89 0.36643 Excited State36: Singlet-A 7.0642 eV175.51 nmf=0.0000=0.000 79 -> 88 -0.14851 79 -> 89 0.46735 81 -> 89 -0.36168 82 -> 89 0.32681 Excited State37: Singlet-A 7.1029 eV174.55 nmf=0.0026=0.000 83 -> 90 0.68498 84 -> 91 0.14839 Excited State38: Singlet-A 7.1846 eV172.57 nmf=0.0000=0.000 68 -> 85 -0.11324 72 -> 86 0.22168 77 -> 86 0.64445 Excited State39: Singlet-A 7.2629 eV170.71 nmf=0.0193=0.000 71 -> 85 0.46392 73 -> 85 0.19582 76 -> 86 -0.27182 78 -> 87 -0.14071 80 -> 89 0.33015 Excited State40: Singlet-A 7.2894 eV170.09 nmf=0.0000=0.000 79 -> 88 0.66061 79 -> 89 0.20061 SavETr:write IOETrn= 770 NScale= 10 NData=16 NLR=1 LETran= 730. ， 大家有没有遇到这样的问题： 小弟刚接触高斯计算不久，请大家谅解，其中有一组数据是关于波长的， 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，是不是不能用这组数据，有很多疑问。