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tiancj

木虫 (小有名气)

应助: 1 (幼儿园)
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帖子: 256
在线: 148.3小时
虫号: 541434
注册: 2008-04-07
专业: 原子和分子物理

[交流] 【求助】有关tddft的一个问题

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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