sai77 发表于 2025-3-4 09:51 好的谢谢我试一下 |
本帖最后由 sai77 于 2025-3-4 09:55 编辑 mengwc 发表于 2025-3-3 19:43 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 |
dreamyeye 发表于 2025-3-4 07:52 试过了，不行呢，****是赝势带的 |
mengwc 发表于 2025-3-3 19:43 最后的****去掉试试 |
tonganlhy 发表于 2025-3-3 17:56 %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 |
| 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。 |
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