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plafalines

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[求助] TDDFT新手刚开始用求怎么看 pi到pi*的激发能啊紧急求助

大家好我是TDDFT刚刚开始用什么都不懂

求怎么看 pi到pi*的激发能啊

输入文件如下

%chk=Asintd3.chk
%mem=4000MB
%nprocshared=12
# opt td=(50-50,nstates=30)/aug-cc-pvdz geom=connectivity m06-hf

Asintd3

0 1
N                2.11222600 0.56146100 0.00042500
C                2.31574500 -0.82212400 -0.00089600
H                3.28891800 -1.29646500 0.00447500
N                1.07591900 -1.49640800 -0.00046100
C                0.18113400 -0.54169200 0.00005700
C                -1.26832800 -0.57517700 0.00017800
N                -1.91004900 -1.77213600 0.00012300
H                -2.91870800 -1.79591400 0.00007000
H                -1.37697900 -2.62914700 0.00018200
N                -1.95410200 0.57288900 0.00007600
C                -1.30239700 1.71873500 0.00006500
H                -1.88639300 2.63971900 -0.00008700
N                0.10403800 1.90563600 -0.00017100
C                0.75347100 0.78699500 -0.00021500
H                2.81918900 1.28128000 0.00028300

1 2 1.0 14 1.5 15 1.0
2 3 1.0 4 1.0
3
4 5 2.0
5 6 1.0 14 1.5
6 7 1.5 10 1.5
7 8 1.0 9 1.0
8
9
10 11 2.0
11 12 1.0 13 1.0
12
13 14 2.0
14
15

输出结果:

Excitation energies and oscillator strengths:

Excited State 1:    Triplet-A    2.3830 eV  520.28 nm  f=0.0000  =2.000
   35 -> 36       0.69602
   35 <- 36       0.12047
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -466.966210726
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:    Triplet-A    3.9878 eV  310.91 nm  f=0.0000  =2.000
   35 -> 37       0.70234

Excited State 3:    Triplet-A    4.0055 eV  309.53 nm  f=0.0000  =2.000
   29 -> 36       -0.11348
   35 -> 42       0.43405
   35 -> 43       0.46743
   35 -> 45       0.20370
   35 -> 47       0.12099

Excited State 4:    Singlet-A    4.0192 eV  308.48 nm  f=0.0028  =0.000
   35 -> 37       0.70330

Excited State 5:    Triplet-A    4.1090 eV  301.74 nm  f=0.0000  =2.000
   34 -> 36       0.69049

Excited State 6:    Singlet-A    4.1493 eV  298.81 nm  f=0.2845  =0.000
   35 -> 36       0.69659

Excited State 7:    Triplet-A    4.2474 eV  291.90 nm  f=0.0000  =2.000
   35 -> 38       0.70024

Excited State 8:    Singlet-A    4.2625 eV  290.87 nm  f=0.0000  =0.000
   34 -> 36       0.69318

Excited State 9:    Triplet-A    4.3107 eV  287.62 nm  f=0.0000  =2.000
   29 -> 36       -0.11700
   31 -> 36       -0.10162
   33 -> 36       0.27094
   35 -> 43       -0.32589
   35 -> 45       0.39682
   35 -> 47       0.34430

Excited State  10:    Singlet-A    4.3169 eV  287.21 nm  f=0.0023  =0.000
   35 -> 38       0.69994

Excited State  11:    Triplet-A    4.6775 eV  265.06 nm  f=0.0000  =2.000
   35 -> 39       0.70128

Excited State  12:    Singlet-A    4.7315 eV  262.04 nm  f=0.0004  =0.000
   35 -> 39       0.70204

Excited State  13:    Singlet-A    4.8608 eV  255.07 nm  f=0.0242  =0.000
   33 -> 36       0.26963
   35 -> 42       0.52157
   35 -> 43       0.37616

Excited State  14:    Triplet-A    4.9127 eV  252.38 nm  f=0.0000  =2.000
   35 -> 40       0.69894

Excited State  15:    Triplet-A    4.9287 eV  251.55 nm  f=0.0000  =2.000
   31 -> 36       0.16215
   33 -> 36       0.60649
   35 -> 42       -0.10647
   35 -> 43       0.14167
   35 -> 45       -0.16837

Excited State  16:    Singlet-A    4.9596 eV  249.99 nm  f=0.0019  =0.000
   35 -> 40       0.69809

Excited State  17:    Triplet-A    5.0391 eV  246.04 nm  f=0.0000  =2.000
   35 -> 41       0.68211
   35 -> 44       -0.14250

Excited State  18:    Singlet-A    5.0891 eV  243.63 nm  f=0.0000  =0.000
   35 -> 41       0.68258
   35 -> 44       -0.14735

Excited State  19:    Triplet-A    5.1211 eV  242.10 nm  f=0.0000  =2.000
   30 -> 36       -0.14712
   32 -> 36       -0.28412
   34 -> 42       0.40583
   34 -> 43       0.42684
   34 -> 45       0.12981

Excited State  20:    Triplet-A    5.1316 eV  241.61 nm  f=0.0000  =2.000
   34 -> 37       0.51695
   35 -> 42       -0.36203
   35 -> 43       0.25149
   35 -> 45       0.12184

Excited State  21:    Triplet-A    5.1388 eV  241.27 nm  f=0.0000  =2.000
   34 -> 37       0.46957
   35 -> 42       0.40208
   35 -> 43       -0.27543
   35 -> 45       -0.12760

Excited State  22:    Singlet-A    5.1762 eV  239.53 nm  f=0.0221  =0.000
   34 -> 37       0.53972
   35 -> 42       0.27726
   35 -> 43       -0.32590

Excited State  23:    Singlet-A    5.2002 eV  238.42 nm  f=0.0025  =0.000
   33 -> 36       0.13806
   34 -> 37       0.44509
   35 -> 42       -0.36313
   35 -> 43       0.37445

Excited State  24:    Triplet-A    5.3705 eV  230.86 nm  f=0.0000  =2.000
   30 -> 36       0.10592
   32 -> 36       0.51621
   34 -> 42       0.13572
   34 -> 43       0.33052
   34 -> 45       -0.19567
   34 -> 47       -0.16321

Excited State  25:    Triplet-A    5.3868 eV  230.16 nm  f=0.0000  =2.000
   35 -> 41       0.15166
   35 -> 44       0.68201

Excited State  26:    Singlet-A    5.4188 eV  228.80 nm  f=0.0007  =0.000
   35 -> 41       0.15744
   35 -> 44       0.66933

Excited State  27:    Singlet-A    5.4204 eV  228.74 nm  f=0.0001  =0.000
   32 -> 36       -0.27352
   34 -> 42       0.42709
   34 -> 43       0.44986
   35 -> 44       -0.11522

Excited State  28:    Triplet-A    5.4209 eV  228.72 nm  f=0.0000  =2.000
   34 -> 38       0.69196

Excited State  29:    Singlet-A    5.4818 eV  226.17 nm  f=0.0060  =0.000
   34 -> 38       0.69472

Excited State  30:    Singlet-A    5.5311 eV  224.16 nm  f=0.0010  =0.000
   32 -> 36       0.59877
   34 -> 42       0.13108
   34 -> 43       0.27929
   34 -> 45       -0.14612
   34 -> 47       -0.12061

Excited State  31:    Triplet-A    5.5416 eV  223.73 nm  f=0.0000  =2.000
   31 -> 36       0.58795
   33 -> 42       0.17116
   33 -> 43       0.17599
   35 -> 45       0.13860

Excited State  32:    Triplet-A    5.6480 eV  219.52 nm  f=0.0000  =2.000
   31 -> 36       -0.21778
   33 -> 36       0.13560
   33 -> 42       0.33339
   33 -> 43       0.49956
   35 -> 47       -0.14992

Excited State  33:    Singlet-A    5.6775 eV  218.38 nm  f=0.0044  =0.000
   31 -> 36       0.10982
   33 -> 36       -0.15824
   35 -> 43       0.14225
   35 -> 45       0.56524
   35 -> 47       0.32492

Excited State  34:    Triplet-A    5.7327 eV  216.28 nm  f=0.0000  =2.000
   30 -> 36       0.38321
   32 -> 36       -0.34497
   32 -> 42       0.13392
   32 -> 45       0.15706
   34 -> 42       -0.14340
   34 -> 43       0.14627
   34 -> 45       -0.26930
   34 -> 47       -0.21168

Excited State  35:    Triplet-A    5.8049 eV  213.58 nm  f=0.0000  =2.000
   34 -> 39       0.66428
   34 -> 40       -0.20345

Excited State  36:    Singlet-A    5.8670 eV  211.32 nm  f=0.0116  =0.000
   34 -> 39       0.66335
   34 -> 40       -0.19925

Excited State  37:    Triplet-A    5.8826 eV  210.76 nm  f=0.0000  =2.000
   35 -> 45       -0.43412
   35 -> 47       0.53080

Excited State  38:    Triplet-A    5.8846 eV  210.69 nm  f=0.0000  =2.000
   35 -> 46       0.69515

Excited State  39:    Singlet-A    5.9220 eV  209.36 nm  f=0.0007  =0.000
   35 -> 46       0.69624

Excited State  40:    Singlet-A    5.9978 eV  206.72 nm  f=0.2184  =0.000
   33 -> 36       0.41550
   35 -> 43       -0.22921
   35 -> 45       0.34902
   35 -> 47       -0.34228

Excited State  41:    Triplet-A    6.0063 eV  206.42 nm  f=0.0000  =2.000
   31 -> 37       0.11187
   33 -> 37       0.67778

Excited State  42:    Triplet-A    6.0263 eV  205.74 nm  f=0.0000  =2.000
   34 -> 39       0.20927
   34 -> 40       0.65981

Excited State  43:    Singlet-A    6.0396 eV  205.29 nm  f=0.0005  =0.000
   33 -> 37       0.68735

Excited State  44:    Triplet-A    6.0555 eV  204.75 nm  f=0.0000  =2.000
   35 -> 48       0.69531

Excited State  45:    Singlet-A    6.0643 eV  204.45 nm  f=0.0078  =0.000
   34 -> 39       0.20319
   34 -> 40       0.65836

Excited State  46:    Singlet-A    6.0944 eV  203.44 nm  f=0.0004  =0.000
   30 -> 36       -0.16479
   32 -> 36       0.14836
   34 -> 42       0.26722
   34 -> 43       -0.24338
   34 -> 45       0.20948
   34 -> 47       0.15391
   35 -> 48       0.47963

Excited State  47:    Singlet-A    6.1021 eV  203.18 nm  f=0.0023  =0.000
   30 -> 36       0.13985
   32 -> 36       -0.12700
   34 -> 42       -0.27685
   34 -> 43       0.24368
   34 -> 45       -0.16452
   34 -> 47       -0.15480
   35 -> 48       0.51075

Excited State  48:    Singlet-A    6.1071 eV  203.02 nm  f=0.1064  =0.000
   33 -> 36       0.38488
   34 -> 41       -0.10258
   35 -> 43       -0.13680
   35 -> 45       -0.15685
   35 -> 47       0.49346
   35 -> 49       -0.13359

Excited State  49:    Triplet-A    6.1918 eV  200.24 nm  f=0.0000  =2.000
   30 -> 36       0.25446
   32 -> 42       0.11268
   32 -> 43       0.12694
   34 -> 41       -0.22649
   34 -> 42       0.44829
   34 -> 43       -0.36074

Excited State  50:    Triplet-A    6.1933 eV  200.19 nm  f=0.0000  =2.000
   34 -> 40       0.10468
   34 -> 41       0.61077
   34 -> 42       0.17044
   34 -> 43       -0.13149
   34 -> 44       -0.20157

Excited State  51:    Triplet-A    6.2542 eV  198.24 nm  f=0.0000  =2.000
   31 -> 37       -0.12598
   33 -> 38       0.67359

Excited State  52:    Singlet-A    6.2733 eV  197.64 nm  f=0.0127  =0.000
   31 -> 36       0.18329
   34 -> 40       0.11382
   34 -> 41       0.59765
   34 -> 44       -0.27097

Excited State  53:    Singlet-A    6.2930 eV  197.02 nm  f=0.0001  =0.000
   30 -> 36       -0.20740
   33 -> 38       0.60489
   34 -> 42       -0.16772
   34 -> 43       0.13289
   34 -> 45       0.10865

Excited State  54:    Singlet-A    6.3159 eV  196.30 nm  f=0.0094  =0.000
   30 -> 36       0.38325
   33 -> 38       0.32911
   34 -> 42       0.31669
   34 -> 43       -0.21292
   34 -> 45       -0.22792
   34 -> 47       -0.12856

Excited State  55:    Triplet-A    6.3417 eV  195.51 nm  f=0.0000  =2.000
   30 -> 36       0.11596
   32 -> 42       0.31236
   32 -> 43       0.39061
   34 -> 42       -0.23741
   34 -> 45       0.31252
   34 -> 47       0.20291

Excited State  56:    Singlet-A    6.3833 eV  194.23 nm  f=0.0142  =0.000
   31 -> 36       0.59163
   34 -> 41       -0.12860
   34 -> 44       0.11428
   35 -> 45       -0.12707
   35 -> 49       0.24690

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1楼 2012-09-30 19:05:59

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【答案】应助回帖

★ ★
gmy1990: 金币+2 2013-03-12 22:10:20

引用回帖:

3楼: Originally posted by oyljw at 2013-03-09 20:02:34
Excited State 6:    Singlet-A    4.1493 eV  298.81 nm  f=0.2845  <S**2>=0.000
   35 -> 36       0.69659

激发能是  4.1493 eV  单位：电子伏特

35 -> 36 就是你的能级轨道图。
也就是从轨道35到轨道36的跃迁。
35号轨道图电子云集中在哪里，就是电子从哪里开始跃迁。 36轨道图电子云在哪里，就是电子跃迁到哪里