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elerun

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虫号: 3159779
注册: 2014-04-24

[交流] QM-MM计算遇到问题已有1人参与

我想用QM-MM计算IRC,高层结构用G3LYP6-311++g(d,p)，低层部分用MM的uff计算，可是都显示出错。
* These undefined terms cancel in the ONIOM expression.
MM function not complete
Error termination via Lnk1e in /opt/gaussian/g09/l101.exe at Wed Nov 18 13:04:07 2015.
Job cpu time:  0 days  0 hours  0 minutes  1.8 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

这是我的输入命令
%chk=zzhy20151113aselir80.chk
%mem=6GB
%nprocshared=8
#p irc=(maxpoints=80,calcall,stepsize=2) oniom(ub3lyp/6-311++g(d,p):uff)
nosymm geom=connectivity

IRC

0 2 0 2 0 2
C-CT          0 -3.79883900 -3.09990800 0.49142700 L
C-CT          0 -4.22443600 -1.92635500 -0.40934200 L
O-OS          0 -3.10908000 -1.03518900 -0.67494100 L
C-CT          0 -2.51490500 -0.47839600 0.50349500 L
C-CT          0 -2.94912900 -2.66171900 1.69625800 L
C-CT          0 -1.89520900 -1.58895000 1.35934700 L
C-CT          0 -5.47486600 -1.17733200 0.08520100 L
O-OH          0 -3.03917000 -4.07390800 -0.21596700 L
O-OH          0 -3.87634800 -2.16358900 2.66993400 L
O-OH          0 -0.79912700 -2.20455100 0.72883300 L
C-CT          0 -2.51818300 1.97181300 -1.52103600 L
C-CT          0 -1.22818600 3.33035000 -0.04869100 L
O-OS          0 -0.43845300 2.24314400 -0.59678400 L
C-CT          0 -1.28154100 1.18893000 -1.00024200 L
O-OH          0 -3.50546600 2.53880700 0.61317600 L
O-OH          0 -3.67538600 1.26829100 -1.87770600 L
C-CT          0 -0.58114900 0.34407400 -2.08156900 L
C-CT          0 -0.97477200 3.42422100 1.45136100 L
O-OS          0 -1.45295800 0.37863200 0.17413900 L
O-OH          0 -1.85405400 4.44300300 1.95923100 L
O-OS          0 0.38467300 -0.55936200 -1.58058300 L H-HC 43
O-OH          0 -5.98546300 -0.28222200 -0.88834000 L
H-H1          0 -4.70846700 -3.55730000 0.90165900 L
H-H1          0 -4.46799800 -2.32017300 -1.40062900 L
H-H2          0 -3.27111000 0.08166500 1.06036500 L
H-H1          0 -2.42564600 -3.54870400 2.06519500 L
H-H1          0 -1.57735100 -1.11902600 2.30535900 L
H-H1          0 -5.29595400 -0.68074100 1.04272100 L
H-H1          0 -6.25655100 -1.92263400 0.25456400 L
H-HO          0 -3.39855000 -1.97885800 3.48477900 L
H-HO          0 -0.43192900 -1.60598000 0.05620300 L
H-H1          0 -2.14632100 2.49027200 -2.41511900 L
H-H1          0 -0.87949300 4.24557300 -0.53428300 L
H-HO          0 -3.52748100 3.21527700 1.30295600 L
H-HO          0 -3.55584100 0.33250600 -1.62501300 L
H-H1          0 -1.33631800 -0.27381600 -2.57067700 L
H-H1          0 -0.14137600 1.02194100 -2.82392500 L
H-H1          0 -1.18324400 2.45720800 1.91540700 L
H-H1          0 0.07329300 3.68602200 1.62537600 L
H-HO          0 -1.60265700 4.65747900 2.86227300 L
H-HO          0 -5.45115100 0.52368600 -0.91566700 L
H-HO          0 -3.53587100 -4.35234600 -0.99181400 L
C-CT          0 1.66509200 0.02250900 -1.26160800 H
H-H1          0 2.07306500 0.51553300 -2.15460200 H
H-H1          0 1.53352300 0.78775000 -0.48681200 H
C-CA          0 8.67824800 0.11743300 1.33568300 L
C-CA          0 7.32190300 0.40119500 1.23672500 L
C-CA          0 6.57341000 -0.11722400 0.16794300 L H-H1 57
C-CA          0 7.19838300 -0.91449200 -0.79664300 L
C-CA          0 8.56114700 -1.18405400 -0.70132900 L
C-CA          0 9.29885700 -0.67335300 0.36564300 L
H-HA          0 9.25552300 0.51244200 2.16412500 L
H-HA          0 6.82471900 1.01893500 1.97528700 L
H-HA          0 6.62169900 -1.31311400 -1.62148700 L
H-HA          0 9.04584300 -1.79480000 -1.45415200 L
H-HA          0 10.35810600 -0.89152500 0.44351800 L
C-             0 5.12034000 0.18465900 0.08322500 H
O-OM          0 4.52597800 1.00361200 0.70680500 H
C-CT          0 -2.70274200 3.05139400 -0.43959900 L
H-H1          0 -3.16980700 3.94697900 -0.85971900 L
C-CM          0 2.57511400 -1.05832300 -0.78637100 H
H-HC          0 2.19501700 -1.68689100 0.01394400 H
C-CM          0 3.87305600 -1.18357600 -1.19225700 H
H-HC          0 4.20590800 -0.68534300 -2.09823700 H
H-HC          0 4.44572200 -2.05273000 -0.88970400 H

1 2 1.0 5 1.0 8 1.0 23 1.0
2 3 1.0 7 1.0 24 1.0
3 4 1.0
4 6 1.0 19 1.0 25 1.0
5 6 1.0 9 1.0 26 1.0
6 10 1.0 27 1.0
7 22 1.0 28 1.0 29 1.0
8 42 1.0
9 30 1.0
10 31 1.0
11 14 1.0 16 1.0 32 1.0 59 1.0
12 13 1.0 18 1.0 33 1.0 59 1.0
13 14 1.0
14 17 1.0 19 1.0
15 34 1.0 59 1.0
16 35 1.0
17 21 1.0 36 1.0 37 1.0
18 20 1.0 38 1.0 39 1.0
19
20 40 1.0
21 43 1.0
22 41 1.0
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43 44 1.0 45 1.0 61 1.0
44
45
46 47 1.5 51 1.5 52 1.0
47 48 1.5 53 1.0
48 49 1.5 57 1.0
49 50 1.5 54 1.0
50 51 1.5 55 1.0
51 56 1.0
52
53
54
55
56
57 58 2.0
58
59 60 1.0
60
61 62 1.0 63 2.0
62
63 64 1.0 65 1.0
64
65
请问可以怎么改进我的输入文件？请指教

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