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【求助】有关tddft的一个问题
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我以水为例子 首先优化了结构 然后 %chk=h2otd.chk %mem=1500mb %nproc=2 #p TD(Singlets,NStates=30) b3pw91/lanl2dz guess=read geom=allcheck pop=full 以上是输入部分 输出部分内容如下 Excitation energies and oscillator strengths: Excited State 1: Singlet-B1 8.4212 eV 147.23 nm f=0.0136 5 -> 6 0.69005 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -76.0764788643 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A1 10.1721 eV 121.89 nm f=0.0991 4 -> 6 0.68784 Excited State 3: Singlet-A2 10.3800 eV 119.45 nm f=0.0000 5 -> 7 0.70036 Excited State 4: Singlet-B2 12.6420 eV 98.07 nm f=0.1036 3 -> 6 -0.11786 4 -> 7 0.67491 Excited State 5: Singlet-B2 15.4547 eV 80.22 nm f=0.4995 3 -> 6 0.67725 Excited State 6: Singlet-A1 18.3369 eV 67.61 nm f=0.2853 3 -> 7 0.65561 4 -> 9 -0.12039 5 -> 8 -0.17199 Excited State 7: Singlet-B1 23.5419 eV 52.67 nm f=0.0079 5 -> 9 0.70255 Excited State 8: Singlet-A1 23.9718 eV 51.72 nm f=0.0140 2 -> 6 0.11240 4 -> 9 -0.42020 5 -> 8 0.55572 Excited State 9: Singlet-B1 24.6756 eV 50.25 nm f=0.0000 4 -> 8 0.70209 Excited State 10: Singlet-A2 25.6612 eV 48.32 nm f=0.0000 5 -> 10 0.70726 Excited State 11: Singlet-B2 27.4571 eV 45.16 nm f=0.1926 4 -> 10 0.69734 Excited State 12: Singlet-A1 27.6855 eV 44.78 nm f=0.0060 2 -> 6 0.55102 4 -> 9 0.37767 5 -> 8 0.15789 Excited State 13: Singlet-A2 29.6505 eV 41.82 nm f=0.0000 3 -> 8 0.70441 Excited State 14: Singlet-B2 30.2689 eV 40.96 nm f=0.0102 2 -> 7 -0.16330 3 -> 9 0.68685 Excited State 15: Singlet-A1 30.5582 eV 40.57 nm f=0.0886 2 -> 6 0.33574 3 -> 10 0.41826 3 -> 12 -0.18429 4 -> 9 -0.27323 4 -> 11 -0.15546 5 -> 8 -0.20701 Excited State 16: Singlet-B2 30.6045 eV 40.51 nm f=0.0389 2 -> 7 0.66937 3 -> 9 0.15981 4 -> 12 0.10508 Excited State 17: Singlet-B1 31.0710 eV 39.90 nm f=0.1946 5 -> 11 0.69873 Excited State 18: Singlet-A2 31.1505 eV 39.80 nm f=0.0000 5 -> 12 0.70297 Excited State 19: Singlet-A1 32.5313 eV 38.11 nm f=0.0026 3 -> 10 0.11134 3 -> 12 -0.10484 4 -> 11 0.68151 Excited State 20: Singlet-B2 33.4833 eV 37.03 nm f=0.0204 3 -> 11 -0.13978 4 -> 12 0.67398 Excited State 21: Singlet-A1 35.1861 eV 35.24 nm f=0.1672 2 -> 6 -0.16741 3 -> 10 0.53339 3 -> 12 0.25583 4 -> 9 0.17127 5 -> 8 0.15967 Excited State 22: Singlet-B2 39.3501 eV 31.51 nm f=0.4107 3 -> 11 0.66780 4 -> 12 0.11600 Excited State 23: Singlet-A1 41.6493 eV 29.77 nm f=0.0784 2 -> 11 0.14456 3 -> 12 0.58309 4 -> 9 -0.12333 4 -> 13 0.15032 5 -> 8 -0.11129 Excited State 24: Singlet-B1 43.2816 eV 28.65 nm f=0.0364 2 -> 8 0.69554 Excited State 25: Singlet-A1 43.8210 eV 28.29 nm f=0.0663 2 -> 9 0.69530 Excited State 26: Singlet-B2 45.7827 eV 27.08 nm f=0.0168 2 -> 10 0.70014 Excited State 27: Singlet-B1 46.1117 eV 26.89 nm f=0.5240 5 -> 13 0.69663 Excited State 28: Singlet-A1 47.8932 eV 25.89 nm f=0.0746 2 -> 11 -0.11864 4 -> 13 0.67574 Excited State 29: Singlet-B2 51.4363 eV 24.10 nm f=0.1118 2 -> 12 0.68190 3 -> 13 0.14583 Excited State 30: Singlet-A1 51.5458 eV 24.05 nm f=0.0058 2 -> 11 0.66662 不知道这个有没有问题 但是我用SWIZARD处理后 absorbance 那一列都是0 不知道为啥了？ 高手帮忙看看啊 先谢谢了！ [ Last edited by tiancj on 2008-12-10 at 13:45 ] |
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