【求助】G09分层优化报错 Berny optimization
新手入门,想计算分子筛催化,在cif文件中截取了一个部分,建立了Fe-ZSM-5的模型,进行优化和频率计算,但遇到如下的问题:
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.085207801 RMS 0.019785802
Search for a local minimum.
Step number 1 out of a maximum of 168
All quantities printed in internal units (Hartrees-Bohrs-Radians)
NRF ne Abs NRFX
Error termination via Lnk1e in /home/jiang337/g09/l103.exe at Fri Jun 2 11:21:26 2017.
求指导啊!!~~
Gaussian的输入文件为:
%chk=Fe-ZSM-5-12T.chk
%mem=512MW
%nprocshared=8
# opt freq oniom(m06l/6-31+g(d,p):uff) geom=connectivity
Title Card Required
0 2 0 2 0 2
O-O_2 -1 0.55606775 8.21168092 0.06535017 L
O-O_2 -1 -1.72816525 8.12483372 1.36640817 L
O-O_2 0 -2.90343025 8.83145412 3.61894697 H
O-O_2 -1 3.14566875 8.04982932 0.47538057 L
O-O_2 -1 4.95376875 6.99976772 2.07081937 L
Si-Si3 -1 -1.04711425 8.18799532 -0.09235383 L
Si-Si3 -1 -2.96570925 8.92817032 2.01299457 L H-H_ 3
Si-Si3 -1 1.98044875 8.88079912 -0.26451403 L
Si-Si3 -1 4.61826575 8.23536652 1.09699717 L
Si-Si3 -1 5.08636275 6.19248352 3.45598617 L
O-O_2 0 -3.66685025 7.03332232 5.37734657 H
O-O_2 0 -5.42673425 8.69328812 4.34569957 H
O-O_2 0 -3.61461625 9.57162912 6.03970337 H
O-O_2 0 -0.93059225 8.78013532 7.70610897 H
O-O_2 0 0.71076075 6.72540952 7.70479477 H
O-O_2 -1 3.18183075 6.25761892 6.95044397 L
O-O_2 -1 4.11400675 6.84975892 4.56122837 L
O-O_2 0 -4.30973025 6.79251872 7.91375257 H
O-O_2 0 -1.09332125 6.96621312 9.60249957 H
O-O_2 0 -1.83263325 6.37407312 7.14625977 H
O-O_3 0 -3.71908425 4.65686712 6.49835917 H
Si-Si3 0 -3.90391225 8.53341032 4.84509557 H
Si-Si3 -1 2.14920475 6.18458832 8.18316357 L H-H_ 15
Si-Si3 -1 4.24459175 7.15372412 6.13826837 L
Si-Si3 0 -0.78795325 7.21096432 8.04122997 H
Al-Al3 0 -3.37956325 6.21222152 6.73360097 H
Si-Si3 0 -5.80040825 7.15372412 8.40132077 H
Si-Si3 0 -3.37956325 3.10151272 6.73360097 H
H-H_ -1 -1.93759398 2.95064291 7.11826047 L H-H_ 28
H-H_ -1 -3.64701225 2.33711131 5.47099988 L H-H_ 28
H-H_ -1 -4.24574195 2.56113548 7.83256726 L H-H_ 28
H-H_ -1 -6.07194279 8.60719848 8.14896931 L H-H_ 27
H-H_ -1 -5.92196811 6.87076691 9.86936656 L H-H_ 27
H-H_ -1 -6.79055927 6.31884264 7.64463466 L H-H_ 27
H-H_ -1 -2.89452324 10.36559575 1.59021723 L
H-H_ -1 -4.25270897 8.32718900 1.53086057 L
H-H_ -1 -1.45717287 6.98305279 -0.88605744 L
H-H_ -1 -1.50051671 9.43417418 -0.79339909 L
H-H_ -1 1.99354664 10.29816160 0.22631388 L
H-H_ -1 2.21441469 8.86240979 -1.74604086 L
H-H_ -1 5.62317404 8.27949171 -0.01575270 L
H-H_ -1 4.67445882 9.51804421 1.87261323 L
H-H_ -1 6.50313150 6.25684030 3.94447824 L
H-H_ -1 4.69315475 4.76126531 3.23918689 L
H-H_ -1 5.63390116 6.81708129 6.59268113 L
H-H_ -1 2.02197747 4.76181570 8.64090947 L
H-H_ -1 3.97305721 8.60719848 6.39061984 L
H-H_ -1 2.65474143 7.03262190 9.31244286 L
H-H_ -1 -0.92186033 9.72504364 8.03332758 L H-H_ 14
H-H_ -1 -1.56267939 6.48668236 10.34395301 L H-H_ 19
H-H_ -1 -6.40984411 8.62096934 4.51382159 L H-H_ 12
H-H_ -1 -3.57715420 10.42674758 6.55678075 L H-H_ 13
Fe-Fe3+2 0 -1.88684199 7.19600004 5.56122137 H
1 6 2.0 8 2.0
2 6 2.0 7 2.0
3 7 2.0 22 2.0
4 8 2.0 9 2.0
5 9 2.0 10 2.0
6 37 2.0 38 2.0
7 35 2.0 36 2.0
8 39 2.0 40 2.0
9 41 2.0 42 2.0
10 17 2.0 43 2.0 44 2.0
11 22 2.0 26 1.0
12 22 2.0 51 2.0
13 22 2.0 52 2.0
14 25 2.0 49 2.0
15 23 2.0 25 2.0
16 23 2.0 24 2.0
17 24 2.0
18 26 1.0 27 2.0
19 25 2.0 50 2.0
20 25 2.0 26 1.0
21 26 1.0 28 1.0
22
23 46 2.0 48 2.0
24 45 2.0 47 2.0
25
26
27 32 2.0 33 2.0 34 2.0
28 29 1.0 30 1.0 31 1.0
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
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53
C H O 0
6-31+g(d,p)
****
Fe 0
LanL2D2
****
Fe 0
LanL2D2 返回小木虫查看更多
是不是构型不合理?我也不太懂哈,我只是看你的这个结构,O怎么这么多键。
http://sf.anu.edu.au/~vvv900/gaussian/ts/opt-to-minima.html
构型是从分子筛数据库下载的cif文件中直接截取出来的,应该是和键型无关~
,
可以考虑把力场uff换成半经验量子化学方法pm6,应该就不会报错了,而且计算更准确