标题: CDA计算结果为****** [打印本页] 作者Author: 我是时间 时间: 2023-5-2 14:41 标题: CDA计算结果为****** 请问老师，我按照您计算CDA电荷分析的文章进行分析时结果输出为**********，是什么原因?
用到的是计算单点的FCHK文件（FCHK文件太大没法上传）：计算时总结构的gjf文件为
%chk=A.chk
# sp M06/6-311+G(d,p) scrf=(smd,solvent=acetonitrile)
titel
1 1
Cu -0.03292094 -0.19423406 -0.07356763
C 3.44057256 0.76684094 1.54732556
C 2.70630425 -0.41614844 1.65654042
C 1.43803245 -0.42638328 2.25595060
C 0.93662934 0.78446808 2.76145588
C 1.67139675 1.96602908 2.65284912
C 2.93243173 1.98164881 2.03358623
H 4.41808374 0.75208639 1.05700074
H 3.10875042 -1.34393748 1.24170524
H -0.05230491 0.80215349 3.22648527
H 1.25451169 2.89949216 3.04115314
C 0.54484623 -1.65238758 2.18510867
H 0.09334457 -1.83774987 3.18233694
H 1.17699748 -2.53755767 1.95393368
O -0.48473699 -1.48647837 1.24799640
C 3.72243728 3.25691778 1.90078155
H 4.21790917 3.31923738 0.91963955
H 3.08131677 4.14270073 2.02041381
H 4.51477530 3.31391122 2.66787389
H -5.61587906 -1.19824745 0.06050489
C -5.64941191 -0.11899241 -0.15769303
C -4.77826359 0.21300508 -1.36304198
C -5.18710135 0.68750891 1.05019222
H -6.70007185 0.12135713 -0.38421436
H -4.89691073 1.28238458 -1.60591848
C -3.27940001 -0.06692487 -1.14110163
H -5.09154437 -0.35634617 -2.25155632
C -3.71681880 0.43321020 1.43127923
H -5.80033760 0.46398728 1.93686525
H -5.31192552 1.76193109 0.83356194
N -2.87748767 0.50210237 0.18864763
C -2.46105609 0.63327757 -2.23108793
C -2.97410397 -1.57548687 -1.16454994
C -3.22966775 1.52458316 2.38677897
C -3.52625130 -0.94702474 2.08947353
O -1.68767626 0.93211863 0.31618586
H -1.40326330 0.33396920 -2.21706042
H -2.87671734 0.34857490 -3.20869402
H -2.51889647 1.72698829 -2.13305194
H -1.92977720 -1.76542721 -0.88087521
H -3.62365141 -2.14792360 -0.49131302
H -3.12657600 -1.94667960 -2.18891315
H -2.22098603 1.31025573 2.76221886
H -3.22117383 2.50926189 1.89606737
H -3.91910945 1.56875283 3.24271058
H -3.91790272 -0.90314405 3.11717459
H -4.06971051 -1.73752280 1.55498005
H -2.45721162 -1.20662037 2.10284779
N 1.40187436 -1.12110517 -1.26894266
C 2.22323953 -0.25619265 -1.86437146
C 1.52355820 -2.46349856 -1.49092977
C 1.99569463 1.17922332 -1.56482195
C 3.25155858 -0.68532524 -2.73876111
C 2.53298728 -2.96587012 -2.37644699
C 0.65014362 -3.37560981 -0.84041621
N 0.88623761 1.45062782 -0.84966967
C 2.85094917 2.20816382 -1.97048711
C 3.39896811 -2.02948981 -2.99225105
C 2.62750643 -4.36516692 -2.60012367
C 0.77201164 -4.72851038 -1.08188390
C 0.58201865 2.70344851 -0.50821856
C 2.54041115 3.52278276 -1.61756575
C 1.75990739 -5.23011966 -1.96778426
C 1.38808677 3.78063617 -0.87589255
H 3.90745206 0.04131392 -3.21484981
H -0.08010676 -2.97010602 -0.13460297
H 3.75255768 1.99354009 -2.54204625
H 4.17882635 -2.38503009 -3.66957418
H 3.39840007 -4.73556188 -3.27980586
H 0.10001695 -5.42781544 -0.57842541
H -0.33468583 2.83790825 0.06996071
H 3.20081943 4.33823497 -1.91922037
H 1.83344739 -6.30597921 -2.14198441
H 1.11417890 4.79383003 -0.57898845
片段一计算单点的gjf输入文件：
%chk=A-1.chk
# sp M06/6-311+G(d,p) scrf=(smd,solvent=acetonitrile)
titel
1 1
Cu -0.03292094 -0.19423406 -0.07356763
C 3.44057256 0.76684094 1.54732556
C 2.70630425 -0.41614844 1.65654042
C 1.43803245 -0.42638328 2.25595060
C 0.93662934 0.78446808 2.76145588
C 1.67139675 1.96602908 2.65284912
C 2.93243173 1.98164881 2.03358623
H 4.41808374 0.75208639 1.05700074
H 3.10875042 -1.34393748 1.24170524
H -0.05230491 0.80215349 3.22648527
H 1.25451169 2.89949216 3.04115314
C 0.54484623 -1.65238758 2.18510867
H 0.09334457 -1.83774987 3.18233694
H 1.17699748 -2.53755767 1.95393368
O -0.48473699 -1.48647837 1.24799640
C 3.72243728 3.25691778 1.90078155
H 4.21790917 3.31923738 0.91963955
H 3.08131677 4.14270073 2.02041381
H 4.51477530 3.31391122 2.66787389
H -5.61587906 -1.19824745 0.06050489
C -5.64941191 -0.11899241 -0.15769303
C -4.77826359 0.21300508 -1.36304198
C -5.18710135 0.68750891 1.05019222
H -6.70007185 0.12135713 -0.38421436
H -4.89691073 1.28238458 -1.60591848
C -3.27940001 -0.06692487 -1.14110163
H -5.09154437 -0.35634617 -2.25155632
C -3.71681880 0.43321020 1.43127923
H -5.80033760 0.46398728 1.93686525
H -5.31192552 1.76193109 0.83356194
N -2.87748767 0.50210237 0.18864763
C -2.46105609 0.63327757 -2.23108793
C -2.97410397 -1.57548687 -1.16454994
C -3.22966775 1.52458316 2.38677897
C -3.52625130 -0.94702474 2.08947353
O -1.68767626 0.93211863 0.31618586
H -1.40326330 0.33396920 -2.21706042
H -2.87671734 0.34857490 -3.20869402
H -2.51889647 1.72698829 -2.13305194
H -1.92977720 -1.76542721 -0.88087521
H -3.62365141 -2.14792360 -0.49131302
H -3.12657600 -1.94667960 -2.18891315
H -2.22098603 1.31025573 2.76221886
H -3.22117383 2.50926189 1.89606737
H -3.91910945 1.56875283 3.24271058
H -3.91790272 -0.90314405 3.11717459
H -4.06971051 -1.73752280 1.55498005
H -2.45721162 -1.20662037 2.10284779
片段二计算单点的gjf输入文件：
%chk=A-2.chk
# sp M06/6-311+G(d,p) scrf=(smd,solvent=acetonitrile)
titel
0 1
N 1.40187436 -1.12110517 -1.26894266
C 2.22323953 -0.25619265 -1.86437146
C 1.52355820 -2.46349856 -1.49092977
C 1.99569463 1.17922332 -1.56482195
C 3.25155858 -0.68532524 -2.73876111
C 2.53298728 -2.96587012 -2.37644699
C 0.65014362 -3.37560981 -0.84041621
N 0.88623761 1.45062782 -0.84966967
C 2.85094917 2.20816382 -1.97048711
C 3.39896811 -2.02948981 -2.99225105
C 2.62750643 -4.36516692 -2.60012367
C 0.77201164 -4.72851038 -1.08188390
C 0.58201865 2.70344851 -0.50821856
C 2.54041115 3.52278276 -1.61756575
C 1.75990739 -5.23011966 -1.96778426
C 1.38808677 3.78063617 -0.87589255
H 3.90745206 0.04131392 -3.21484981
H -0.08010676 -2.97010602 -0.13460297
H 3.75255768 1.99354009 -2.54204625
H 4.17882635 -2.38503009 -3.66957418
H 3.39840007 -4.73556188 -3.27980586
H 0.10001695 -5.42781544 -0.57842541
H -0.33468583 2.83790825 0.06996071
H 3.20081943 4.33823497 -1.91922037
H 1.83344739 -6.30597921 -2.14198441
H 1.11417890 4.79383003 -0.57898845
用这三个文件计算的Fchk文件计算CDA,输出结果为： (, 下载次数 Times of downloads: 19)
