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huang.sheng

新虫 (小有名气)

应助: 12 (小学生)
金币: 342.7
帖子: 180
在线: 188.4小时
虫号: 2388009
注册: 2013-03-30
专业: 信号理论与信号处理

[求助] Gaussian计算中不收敛问题

以下是我用于计算UV-vis的gif，运行后发现不收敛，也尝试国scf = qc,还是不行，不知道这个问题如何解决，谢谢了
# freq ucis=(root=1)/lanl2dz geom=connectivity density=current scf=sd

Formaldehyde n-->pi* Cs Optimization

0 2
Br                9.07500000 8.72900000 5.97800000
Br             15.12500000 8.72900000 5.97800000
Br                9.07500000 14.77900000 5.97800000
Br             15.12500000 14.77900000 5.97800000
Br                6.05000000 8.73000000 8.96800000
Br                9.07500000 6.05300000 9.11000000
Br                9.07500000 8.72900000 12.02800000
Pb                9.07500000 9.12300000 9.05500000
Br             12.10000000 8.73000000 8.96800000
Br             15.12500000 6.05300000 9.11000000
Br             15.12500000 8.72900000 12.02800000
Pb             15.12500000 9.12300000 9.05500000
Br             18.15000000 8.73000000 8.96800000
Br                6.05000000 14.78000000 8.96800000
Br                9.07500000 12.10300000 9.11000000
Br                9.07500000 14.77900000 12.02800000
Pb                9.07500000 15.17300000 9.05500000
Br             12.10000000 14.78000000 8.96800000
Br             15.12500000 12.10300000 9.11000000
Br             15.12500000 14.77900000 12.02800000
Pb             15.12500000 15.17300000 9.05500000
Br             18.15000000 14.78000000 8.96800000
Br                9.07500000 18.15300000 9.11000000
Br             15.12500000 18.15300000 9.11000000
Br                6.05000000 8.73000000 15.01800000
Br                9.07500000 6.05300000 15.16000000
Br                9.07500000 8.72900000 18.07800000
Pb                9.07500000 9.12300000 15.10500000
Br             12.10000000 8.73000000 15.01800000
Br             15.12500000 6.05300000 15.16000000
Br             15.12500000 8.72900000 18.07800000
Pb             15.12500000 9.12300000 15.10500000
Br             18.15000000 8.73000000 15.01800000
Br                6.05000000 14.78000000 15.01800000
Br                9.07500000 12.10300000 15.16000000
Br                9.07500000 14.77900000 18.07800000
Pb                9.07500000 15.17300000 15.10500000
Br             12.10000000 14.78000000 15.01800000
Br             15.12500000 12.10300000 15.16000000
Br             15.12500000 14.77900000 18.07800000
Pb             15.12500000 15.17300000 15.10500000
Br             18.15000000 14.78000000 15.01800000
Br                9.07500000 18.15300000 15.16000000
Br             15.12500000 18.15300000 15.16000000
C                12.10000000 11.43000000 12.10800000
N                12.10000000 12.92500000 12.12600000
H                13.01500000 11.05230000 12.61680000
H                12.09690000 11.07110000 11.05440000
H                11.20310000 11.05190000 12.64780000
H                11.24860000 13.27640000 11.65260000
H                12.92730000 13.27140000 11.64010000
H                12.10000000 13.30700000 13.09800000

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

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