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标题: 高斯优化木质素磺酸钠出错 [打印本页]

作者
Author: 曾yw 时间: 2021-10-14 11:07
标题: 高斯优化木质素磺酸钠出错
各位老师好：本人优化木质素磺酸钠出错，请各位老师看看是什么原因。万分感谢（新手小白）
输入文件为：
%mem=10GB
%chk=C:\Gauss\G09W\zyw-2.chk
# opt b3lyp/6-311g scrf=(solvent=water) geom=connectivity

mzs

0 1
C                -0.52670379 0.81387348 -0.01687051
C                0.81291295 1.18012176 0.17069584
C                1.16558903 2.53452093 0.24244107
C                0.17864191 3.52265133 0.12660559
C                -1.16096544 3.15640215 -0.06115188
C                -1.51364097 1.80201625 -0.13277371
H                -0.79596088 -0.22023979 -0.07158463
H                1.56647721 0.42563512 0.25911321
H                2.18841098 2.81417230 0.38565886
O                0.53844001 4.90468987 0.20000762
C                0.83895851 5.38943736 -1.11129515
H                1.10799907 6.42360512 -1.05623775
H                1.65431094 4.83005219 -1.52018935
H                -0.02058139 5.27739378 -1.73864229
C                -2.98572989 1.39946395 -0.33885156
H                -3.46183206 1.28885512 0.61297932
H                -3.03076573 0.47177336 -0.87014023
C                -3.70781800 2.49117373 -1.15022819
H                -3.23169272 2.60176272 -2.10203575
C                -3.64321134 3.82641332 -0.38559454
H                -4.11933921 3.71564917 0.56621052
S                -4.47791606 5.08838791 -1.32323281
O                -5.88264447 4.70401439 -1.52008658
O                -4.41630801 6.36234448 -0.59320224
O                -3.73477119 5.26156351 -2.80871804
Na             -4.70067217 6.72228683 -3.89363947
O                -5.07467286 2.11707533 -1.34151740
C                -5.13459444 0.87558656 -2.04866706
C                -5.14719134 -0.33374111 -1.34067310
C                -5.18070390 0.86806560 -3.44928374
C                -5.20583713 -1.55062830 -2.03323202
C                -5.23938999 -0.34884177 -4.14188340
H                -5.17110812 1.79140897 -3.98987300
C                -5.25186893 -1.55819280 -3.43385676
H                -5.21542749 -2.47397584 -1.49260334
H                -5.27464842 -0.35459762 -5.21128757
O                -5.10023282 -0.32590248 0.08853459
C                -5.79279336 -1.47005976 0.59459020
H                -5.32658072 -2.36040956 0.22743298
H                -5.75771999 -1.46404983 1.66400614
H                -6.81230847 -1.44182321 0.27100803
C                -5.31611774 -2.89548519 -4.19485409
H                -4.83916069 -2.78751801 -5.14656234
H                -4.81496278 -3.65247349 -3.62854569
C                -6.78801301 -3.29879572 -4.40116883
H                -6.83241775 -4.22803603 -4.92978696
H                -7.26504524 -3.40666771 -3.44948919
C                -7.50938975 -2.20955480 -5.21646524
H                -7.46519053 -1.28028399 -4.68788848
H                -8.53198957 -2.48994196 -5.35997772
S                -6.71553173 -2.03009114 -6.79947024
O                -7.40397155 -0.99080684 -7.57773208
O                -5.31111940 -1.64482216 -6.60227107
O                -6.78429770 -3.48052290 -7.62435384
Na             -5.81884404 -4.93720102 -6.53363884
O                -2.16803977 4.16470156 -0.17961532
H                -2.00327616 4.85917080 0.46238580
H                -3.75020913 3.63456789 -1.91704875

1 2 1.5 6 1.5 7 1.0
2 3 1.5 8 1.0
3 4 1.5 9 1.0
4 5 1.5 10 1.0
5 6 1.5 56 1.0
6 15 1.0
7
8
9
10 11 1.0
11 12 1.0 13 1.0 14 1.0
12
13
14
15 16 1.0 17 1.0 18 1.0
16
17
18 19 1.0 20 1.0 27 1.0
19
20 21 1.0 22 1.0 58 1.0
21
22 23 2.0 24 2.0 25 1.0
23
24
25 26 1.0
26
27 28 1.0
28 29 1.5 30 1.5
29 31 1.5 37 1.0
30 32 1.5 33 1.0
31 34 1.5 35 1.0
32 34 1.5 36 1.0
33
34 42 1.0
35
36
37 38 1.0
38 39 1.0 40 1.0 41 1.0
39
40
41
42 43 1.0 44 1.0 45 1.0
43
44
45 46 1.0 47 1.0 48 1.0
46
47
48 49 1.0 50 1.0 51 1.0
49
50
51 52 2.0 53 2.0 54 1.0
52
53
54 55 1.0
55
56 57 1.0
57
58

作者
Author: ABetaCarw 时间: 2021-10-14 11:39
http://bbs.keinsci.com/thread-4829-1-1.html

作者
Author: linqiaosong 时间: 2021-10-14 12:39
1.6-311G不加极化函数根本用不了，这么大的分子一般用6-31G*就差不多了
2.最好加上色散矫正em=gd3bj
3.Windows下面32位的G09W分配内存最好不要超过1.3G

作者
Author: sobereva 时间: 2021-10-14 12:54
问报错的时候把报错提示或者输出文件贴出来这是提问最基本的逻辑

好好看此文，别瞎用基组
谈谈量子化学中基组的选择
http://sobereva.com/336（http://bbs.keinsci.com/thread-3545-1-1.html）

搞清楚当前的Gaussian最多能分配多大内存，仔细看
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

欢迎光临计算化学公社 (http://bbs.keinsci.com/)