LEEM 发表于 2024-5-2 15:58 我说的是stderr，不是stdout |
wzkchem5 发表于 2024-5-2 15:36 没有找到  ： ******************************************Gaussian 16: EM64W-G16RevB.01 16-Dec-2017 02-May-2024 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=1500MB %chk=C:\Users\cnu\Desktop\DFT\COTCN\cotcn.chk ---------------------- # opt freq b3lyp/6-31g ---------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; |
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12th Gen Intel(R) Core(TM) i5-12400F GPU: NVIDIA GeForce RTX3050 |
| 什么cpu |
LEEM 发表于 2024-5-2 08:34 stderr有输出吗？ |
z9527567 发表于 2024-5-2 13:01 第二次计算，输出文件： ****************************************** Gaussian 16: EM64W-G16RevB.01 16-Dec-2017 02-May-2024 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=1500MB %chk=C:\Users\cnu\Desktop\DFT\COTCN\cotcn.chk ---------------------- # opt freq b3lyp/6-31g ---------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; |
z9527567 发表于 2024-5-2 13:01 大佬请看（我还未学会用D3 ）：%nprocshared=4 %mem=1500MB %chk=C:\Users\cnu\Desktop\DFT\COTCN\cotcn.chk # opt freq b3lyp/6-31g geom=connectivity cotcn 0 1 C -3.75990000 -10.29830000 1.08960000 O 1.01770000 -7.56710000 0.86630000 C 0.01920000 -9.65390000 0.80210000 C 1.27890000 -10.26530000 0.64810000 C 1.38760000 -11.64230000 0.56020000 C 0.24380000 -12.42620000 0.62950000 C -1.01410000 -11.83440000 0.78060000 C -1.16850000 -10.43040000 0.86720000 C -2.50850000 -9.71420000 1.01730000 C -2.46220000 -8.21810000 1.06680000 C -1.34260000 -7.48170000 1.00880000 C -0.03480000 -8.18850000 0.88900000 C 1.00870000 -0.20980000 0.34360000 C 1.96530000 -1.08350000 0.05280000 C 1.48680000 -2.38600000 0.18730000 S -0.48600000 -0.82320000 0.73230000 C 1.49510000 1.06240000 0.15590000 C 2.74210000 1.15460000 -0.32460000 C 3.04370000 2.55850000 -0.64820000 C 1.88730000 3.43780000 -0.43340000 S 0.76080000 2.43410000 0.29870000 C 3.25890000 -0.33780000 -0.34840000 C 4.34840000 -0.61800000 0.69630000 C 3.70100000 -0.82260000 -1.73840000 S 1.97470000 6.47490000 -1.21370000 C 0.44780000 7.34830000 -1.42660000 C -0.50120000 6.34480000 -1.12040000 C -0.04580000 5.09270000 -0.75540000 C 1.36050000 4.88830000 -0.74940000 C -0.71080000 -3.57610000 0.75380000 C -2.07360000 -3.70650000 1.07010000 C -2.45840000 -5.06820000 1.24030000 C -1.39740000 -5.98040000 1.00870000 S -0.04530000 -5.07340000 0.64870000 C 0.11050000 -2.38640000 0.54820000 C 0.57910000 10.15780000 -1.19100000 C -0.08440000 8.84850000 -1.60810000 C -1.38770000 8.99700000 -2.03470000 C -2.27290000 10.20670000 -1.86540000 C -1.55690000 11.50180000 -1.69710000 C -2.23310000 12.74080000 -1.80310000 C -1.66210000 13.93010000 -1.48410000 C -0.34040000 13.96130000 -1.11270000 C 0.41320000 12.76280000 -1.04810000 C -0.18230000 11.49240000 -1.32310000 O 1.72760000 10.15370000 -0.77090000 C -3.67100000 10.12990000 -1.64080000 F -2.42820000 15.05400000 -1.53480000 F 0.19510000 15.17150000 -0.82970000 F 2.60760000 -12.21430000 0.40750000 F 0.34910000 -13.77450000 0.54680000 O -0.95610000 4.16530000 -0.33950000 C -1.98400000 3.52320000 -1.00460000 O -2.89690000 -2.62090000 1.18280000 C -4.23970000 -2.61240000 1.52480000 C -4.05210000 -11.70240000 1.03820000 N -4.34010000 -12.82240000 1.00160000 C -4.98160000 -9.52630000 1.22820000 N -5.96450000 -8.92460000 1.33880000 C -4.57080000 11.23530000 -1.46770000 N -5.32570000 12.10130000 -1.32240000 C -4.53980000 9.00690000 -1.40390000 N -5.41540000 8.27820000 -1.18190000 C -1.92050000 6.49650000 -1.06080000 N -3.06520000 6.62490000 -1.01450000 C -3.79430000 -5.44950000 1.63230000 N -4.86900000 -5.74600000 1.94720000 H 2.18740000 -9.67490000 0.59100000 H -1.83020000 -12.51630000 0.82130000 H -3.39420000 -7.71090000 1.11760000 H 2.07970000 -3.27360000 0.01050000 H 3.97490000 2.85960000 -1.11000000 H 4.56620000 -1.71020000 0.74740000 H 5.28530000 -0.07980000 0.45130000 H 4.00020000 -0.30100000 1.70330000 H 4.62230000 -0.29930000 -2.06570000 H 3.92260000 -1.91630000 -1.70670000 H 2.90010000 -0.66540000 -2.49040000 H -1.87340000 8.17960000 -2.51430000 H -3.22400000 12.89460000 -2.12910000 H 1.44780000 12.84820000 -0.76490000 H -1.58120000 2.89240000 -1.82020000 H -2.48520000 2.85940000 -0.26800000 H -2.75520000 4.20090000 -1.39580000 H -4.64290000 -1.58240000 1.45550000 H -4.83940000 -3.23690000 0.82580000 H -4.36670000 -2.96580000 2.57060000 1 56 1.0 58 1.0 9 2.0 2 12 2.0 3 4 2.0 8 1.0 12 1.0 4 68 1.0 5 1.0 5 50 1.0 6 2.0 6 51 1.0 7 1.0 7 69 1.0 8 2.0 8 9 1.0 9 10 1.0 10 11 2.0 70 1.0 11 12 1.0 33 1.0 12 13 17 1.0 14 2.0 16 1.0 14 15 1.0 22 1.0 15 35 2.0 71 1.0 16 35 1.0 17 18 2.0 21 1.0 18 19 1.0 22 1.0 19 72 1.0 20 2.0 20 21 1.0 29 1.0 21 22 23 1.0 24 1.0 23 73 1.0 74 1.0 75 1.0 24 76 1.0 77 1.0 78 1.0 25 26 1.0 29 1.0 26 27 2.0 37 1.0 27 28 1.0 64 1.0 28 29 2.0 52 1.0 29 30 31 2.0 34 1.0 35 1.0 31 32 1.0 54 1.0 32 33 2.0 66 1.0 33 34 1.0 34 35 36 37 1.0 45 1.0 46 2.0 37 38 2.0 38 39 1.0 79 1.0 39 40 1.0 47 2.0 40 41 2.0 45 1.0 41 80 1.0 42 1.0 42 48 1.0 43 2.0 43 49 1.0 44 1.0 44 81 1.0 45 2.0 45 46 47 60 1.0 62 1.0 48 49 50 51 52 53 1.0 53 82 1.0 83 1.0 84 1.0 54 55 1.0 55 85 1.0 86 1.0 87 1.0 56 57 3.0 57 58 59 3.0 59 60 61 3.0 61 62 63 3.0 63 64 65 3.0 65 66 67 3.0 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 |
| gjf文件上传一下 |
wzkchem5 发表于 2024-5-2 01:00 谢谢大佬回复，未给出报错信息，软件运营，立马出现2070，我上两图内有输出和输入文件，确实未给出报错原因 |
LEEM 发表于 2024-5-1 22:56 6-31G优化出的结构没啥意义，它对应的HOMO、LUMO也没啥意义。认真阅读我的回复，做出相应的修改，然后上传输出文件（让大家看报错信息），别再2070了。 |
LEEM 发表于 2024-5-1 15:56 高斯几乎任何报错都是2070，因此给这个错误代码毫无信息量。这次和你之前的实际报错原因很可能天差地别。 必须给出输出文件打印的报错信息，我们才能判断 |
zjxitcc 发表于 2024-5-1 14:25 感谢大佬，认真看了您给的意见，我现在也是做简单测试，然后看HOMO,LUMO这个，但是目前还是出现2070 |
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暂时不用管什么报错。 （1）这个基组做测试可以，用来做实际计算没有意义，一定要加极化。仔细阅读《谈谈量子化学中基组的选择》http://sobereva.com/336 （2）仔细阅读《谈谈“计算时是否需要加DFT-D3色散校正？”》http://sobereva.com/413 （3）你的Gaussian是64位的，可以使用超过1400MB内存，因此不要用1100MB这么抠门，你这个体系只用这么点内存也不够。看一下机器有几GB内存可用，都写上。核数也不要只用2核（除非你这台电脑只有2核可用） （4）输入文件中最好用#p，而非#。 （5）输入文件中geom=conn和坐标底下的连接关系都没有用，删了看着简洁一些。 |
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