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flyskysky

银虫 (正式写手)

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专业: 应用有机化学

[交流] 【求助】gauss for windows算不下去了！求助gussian for linux

谢谢大家建议，我准备学习linux了，可是linux好找，gussian for linux 却很难找
哪位大侠能提供一个gussian for linux下载地址啊，不胜感谢！！！！！

===========================================
用windows版的gussian 03，计算一个优化结构，可是输入后，前面还正常
可是几分钟后计算到
S**2> of initial guess= 0.7500
就停住了，
using the quadractically convergent SCF program
cup 一直在50%，但是几天几夜都没有结果出来！
不知道哪里出问题了，急死了
请帮我看一下！
---------------------------------------------------------------------------------------------------
gjf文件：
%mem=512Mb
# opt b3lyp scf=(qc,maxcyc=300) geom=connectivity gen pseudo=read

Title Card Required

0 2
C                0.12880000 0.09480000 0.12070000
C                0.14480000 -0.00270000 1.57600000
C                1.53550000 -0.08920000 2.00420000
C                2.38050000 -0.05030000 0.81110000
C                1.50710000 0.06210000 -0.35320000
C                -0.12700000 -3.30090000 1.27500000
C                1.27290000 -3.47200000 1.69030000
C                2.11330000 -3.45970000 0.47620000
C                1.22930000 -3.25000000 -0.65970000
C                -0.14080000 -3.15630000 -0.16780000
Fe                1.06660000 -1.67690000 0.72060000
C                1.71660000 -3.49140000 3.08290000
C                3.20970000 -3.63020000 3.32590000
C                3.89820000 -2.30950000 3.02420000
C                5.41010000 -2.37600000 3.18370000
N                6.08830000 -3.52880000 2.68330000
C                7.47910000 -3.86220000 3.10980000
C                8.14840000 -4.63960000 1.97550000
C                9.61330000 -4.99880000 2.27790000
N                9.73370000 -5.66380000 3.64790000
C                8.93880000 -5.09120000 4.82140000
C                7.51240000 -4.70670000 4.38620000
O                10.68400000 -6.43920000 3.87160000
H                8.02340000 -2.89740000 3.27900000
C                10.50250000 -3.75140000 2.21400000
C                10.08120000 -5.97440000 1.18750000
C                9.67010000 -3.87990000 5.41260000
C                8.81710000 -6.15510000 5.92330000
O                6.06090000 -1.45600000 3.65010000
O                0.93730000 -3.38300000 4.01390000
H                3.61730000 -4.44270000 2.68470000
H                3.40640000 -3.94250000 4.37090000
H                3.50250000 -1.52230000 3.70210000
H                3.60460000 -1.96320000 1.99490000
H                8.11780000 -4.04870000 1.03700000
H                7.57800000 -5.56910000 1.76210000
H                6.91050000 -5.63060000 4.24790000
H                7.03050000 -4.15800000 5.22150000
H                10.23850000 -3.01080000 2.98820000
H                11.56260000 -4.00610000 2.35140000
H                10.40850000 -3.25640000 1.23850000
H                9.94780000 -5.52740000 0.19290000
H                11.14520000 -6.22800000 1.29360000
H                9.51600000 -6.91600000 1.20570000
H                9.79530000 -3.06800000 4.67630000
H                9.11580000 -3.46850000 6.26660000
H                10.67160000 -4.15270000 5.77420000
H                9.79840000 -6.42940000 6.33610000
H                8.20650000 -5.77800000 6.75480000
H                8.34670000 -7.07790000 5.55810000
H                5.49220000 -4.33310000 2.62140000
H                -1.02680000 -3.03310000 -0.78390000
H                1.52840000 -3.22070000 -1.70300000
H                3.17870000 -3.66060000 0.42380000
H                -0.98810000 -3.32180000 1.93790000
H                -0.75470000 0.21520000 -0.49920000
H                1.82800000 0.16700000 -1.38480000
H                3.46490000 -0.00590000 0.79560000
H                1.88240000 -0.09740000 3.03360000
H                -0.72300000 0.03920000 2.22740000

1 2 1.5 5 1.5 11 1.0 56 1.0
2 3 1.5 11 1.0 60 1.0
3 4 1.5 11 1.0 59 1.0
4 5 1.5 11 1.0 58 1.0
5 11 1.0 57 1.0
6 7 1.5 10 1.5 55 1.0 11 1.0
7 8 1.5 11 1.0 12 2.0
8 9 1.5 54 1.0 11 1.0
9 10 1.5 11 1.0 53 1.0
10 11 1.0 52 1.0
11
12 13 1.0 30 2.0
13 14 1.0 31 1.0 32 1.0
14 15 1.0 33 1.0 34 1.0
15 16 1.5 29 2.0
16 17 1.0 51 1.0
17 18 1.0 22 1.0 24 1.0
18 19 1.0 35 1.0 36 1.0
19 20 1.0 25 1.0 26 1.0
20 21 1.0 23 1.0
21 22 1.0 27 1.0 28 1.0
22 37 1.0 38 1.0
23
24
25 39 1.0 40 1.0 41 1.0
26 42 1.0 43 1.0 44 1.0
27 45 1.0 46 1.0 47 1.0
28 48 1.0 49 1.0 50 1.0
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60

C  H  N  O  0
3-21g*
****
Fe 0
LANL2DZ
****

Fe 0
LANL2DZ

==================================================

可是算到
。。。。
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500

后，就再也算不下去了，out文件始终只有70k
请一定帮帮忙，看一下啊！

[ Last edited by flyskysky on 2009-7-18 at 09:34 ]

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有做顺磁自由基的朋友吗，大家交流一下吧！flyskysky@126.com

1楼 2009-07-14 12:00:34

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loovfnd

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★
lei0736(金币+1,VIP+0):谢谢 7-14 12:06

我没用过scf=qc在windows版本上优化结构，我才是不是scf=qc的缘故。

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莫强求！

2楼2009-07-14 12:03:09

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flyskysky

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我之前用qc算了一个简单的结构，倒没有发现问题
那改用什么比较好呢

我现在把scf=qc 去掉了，变成
%mem=512Mb
# opt b3lyp geom=connectivity gen pseudo=read

但仍然到了
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.

开始不动，原因是什么，我该怎么办呢！

[ Last edited by flyskysky on 2009-7-14 at 12:38 ]

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有做顺磁自由基的朋友吗，大家交流一下吧！flyskysky@126.com

3楼2009-07-14 12:08:18

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