NBO不识别赝势基组

mengwc · 发表于 Post on 2025-3-3 11:25:48

在高斯计算NBO电荷转移时，识别不了赝势基组，麻烦大家帮忙看一下，以下是我的输入和输出文件

tonganlhy · 发表于 Post on 2025-3-3 17:56:52

报错说的是有个原子符号写错了。你要把整个输入文件贴全了才能看到。

mengwc · 发表于 Post on 2025-3-3 19:43:52

tonganlhy 发表于 2025-3-3 17:56
报错说的是有个原子符号写错了。你要把整个输入文件贴全了才能看到。

%mem=8GB
%nprocshared=8
# m062x/aug-cc-pvdz extrabasis pseudo=read pop=nboread

Title Card Required

0 1
C                -0.32250200 2.96532500 -0.66301400
H                -1.38267900 3.01994400 -0.40968000
H                -0.05706700 3.05182200 -1.71794700
C                0.61990800 2.83790800 0.27989500
H                1.67942500 2.81363400 0.02316900
H                0.35069700 2.78728300 1.33657800
O                1.66389800 -1.56051900 -0.02211400
O                -1.72958200 0.40820500 1.10388700
S                2.79996400 -0.80438700 -0.68653300
S                -2.76923100 0.50457700 0.00332000
C                3.68558400 -0.07238200 0.77086800
O                2.17621200 0.42399400 -1.32275600
O                3.77345500 -1.56280400 -1.45805600
F                2.78062400 0.61044800 1.49666900
F                4.21638300 -1.02106600 1.52442500
F                4.62907100 0.76548200 0.36670900
C                -3.81462200 -1.00983600 0.24724400
O                -3.66732300 1.65539400 0.03139300
O                -2.04111300 0.22933400 -1.30170600
F                -4.71083100 -1.09232300 -0.72535100
F                -4.42750100 -0.94209700 1.42034100
F                -3.02757400 -2.08574900 0.21865400
Ca                0.06808800 0.09685500 -0.35344400

Ca    0
S 15 1.00
   6.342940D+05          2.610000D-04
   8.131434D+04          1.104000D-03
   1.676479D+04          4.283000D-03
   4.429730D+03          1.552100D-02
   1.371988D+03          5.161500D-02
   4.754881D+02          1.465040D-01
   1.793076D+02          3.161510D-01
   7.240409D+01          4.033450D-01
   3.065899D+01          2.037660D-01
   9.836987D+00          1.623400D-02
   3.999459D+00       -2.503000D-03
   1.027010D+00          8.180000D-04
   4.266546D-01       -4.370000D-04
   6.363365D-02          1.170000D-04
   2.626317D-02       -5.900000D-05
S 15 1.00
   6.342940D+05       -7.700000D-05
   8.131434D+04       -3.250000D-04
   1.676479D+04       -1.258000D-03
   4.429730D+03       -4.644000D-03
   1.371988D+03       -1.553200D-02
   4.754881D+02       -4.766900D-02
   1.793076D+02       -1.139930D-01
   7.240409D+01       -2.095370D-01
   3.065899D+01       -1.106270D-01
   9.836987D+00          5.070280D-01
   3.999459D+00          6.051190D-01
   1.027010D+00          5.674100D-02
   4.266546D-01       -1.294800D-02
   6.363365D-02          3.169000D-03
   2.626317D-02       -1.563000D-03
S 15 1.00
   6.342940D+05          2.600000D-05
   8.131434D+04          1.120000D-04
   1.676479D+04          4.350000D-04
   4.429730D+03          1.599000D-03
   1.371988D+03          5.404000D-03
   4.754881D+02          1.649600D-02
   1.793076D+02          4.068900D-02
   7.240409D+01          7.547400D-02
   3.065899D+01          4.601600D-02
   9.836987D+00       -2.596020D-01
   3.999459D+00       -4.720850D-01
   1.027010D+00          5.775890D-01
   4.266546D-01          6.470380D-01
   6.363365D-02          2.534800D-02
   2.626317D-02       -9.346000D-03
S 15 1.00
   6.342940D+05          6.000000D-06
   8.131434D+04       -2.700000D-05
   1.676479D+04       -1.040000D-04
   4.429730D+03       -3.810000D-04
   1.371988D+03       -1.298000D-03
   4.754881D+02       -3.930000D-03
   1.793076D+02       -9.829000D-03
   7.240409D+01       -1.797300D-02
   3.065899D+01       -1.164300D-02
   9.836987D+00          6.651500D-02
   3.999459D+00          1.223590D-01
   1.027010D+00       -1.790360D-01
   4.266546D-01       -3.737670D-01
   6.363365D-02          6.661720D-01
   2.626317D-02          4.843150D-01
S 1 1.00
   2.626317D-02          1.000000D+00
S 1 1.00
   1.084000D-02          1.000000D+00
P 11 1.00
   1.236528D+03          1.920000D-03
   2.774292D+02          1.510800D-02
   8.651347D+01          7.299000D-02
   3.162622D+01          2.267800D-01
   1.250015D+01          4.250250D-01
   5.134094D+00          3.794870D-01
   2.008968D+00          8.219900D-02
   8.381539D-01       -3.579000D-03
   3.377041D-01          1.825000D-03
   8.070929D-02       -5.190000D-04
   2.903334D-02          2.000000D-04
P 11 1.00
   1.236528D+03       -6.290000D-04
   2.774292D+02       -4.951000D-03
   8.651347D+01       -2.455300D-02
   3.162622D+01       -7.855700D-02
   1.250015D+01       -1.576740D-01
   5.134094D+00       -1.334350D-01
   2.008968D+00          2.254820D-01
   8.381539D-01          5.567690D-01
   3.377041D-01          3.561120D-01
   8.070929D-02          2.705700D-02
   2.903334D-02       -4.984000D-03
P 11 1.00
   1.236528D+03          1.320000D-04
   2.774292D+02          1.029000D-03
   8.651347D+01          5.155000D-03
   3.162622D+01          1.637700D-02
   1.250015D+01          3.358800D-02
   5.134094D+00          2.691400D-02
   2.008968D+00       -5.276600D-02
   8.381539D-01       -1.459430D-01
   3.377041D-01       -1.072240D-01
   8.070929D-02          5.040630D-01
   2.903334D-02          6.072740D-01
P 1 1.00
   2.903334D-02          1.000000D+00
P 1 1.00
   1.044000D-02          1.000000D+00
D 5 1.00
   9.709279D+00          3.426000D-02
   2.424846D+00          1.517700D-01
   7.018081D-01          3.114790D-01
   1.877391D-01          4.577520D-01
   4.818827D-02          4.763090D-01
D 1 1.00
   4.818827D-02          1.000000D+00
D 1 1.00
   1.928000D-02          1.000000D+00
****

$NBO PLOT ARCHIVE FILE=C2H4-Ca-5 $END

这样的输入文件，帮忙看一下哪有问题吧谢谢啦

dreamyeye · 发表于 Post on 2025-3-4 07:52:18

mengwc 发表于 2025-3-3 19:43
%mem=8GB
%nprocshared=8
# m062x/aug-cc-pvdz extrabasis pseudo=read pop=nboread

最后的****去掉试试

mengwc · 发表于 Post on 2025-3-4 09:10:14

dreamyeye 发表于 2025-3-4 07:52
最后的****去掉试试

试过了，不行呢，****是赝势带的

sai77 · 发表于 Post on 2025-3-4 09:51:29

本帖最后由 sai77 于 2025-3-4 09:55 编辑

mengwc 发表于 2025-3-3 19:43
%mem=8GB
%nprocshared=8
# m062x/aug-cc-pvdz extrabasis pseudo=read pop=nboread

报错信息提示读取赝势基组信息的时候读到了$NBO那一行，说明程序认为赝势信息还没完，$NBO前面多加一行空行就可以了

mengwc · 发表于 Post on 2025-3-4 11:29:56

sai77 发表于 2025-3-4 09:51
报错信息提示读取赝势基组信息的时候读到了$NBO那一行，说明程序认为赝势信息还没完，$NBO前面多加一行 ...

好的谢谢我试一下

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[新手求助] NBO不识别赝势基组