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oyljw

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专业: 理论和计算化学

[交流] 【求助】我的高斯文件为什么不运行啊（几何优化，频率和能量）

如标题所述，麻烦懂行的帮我看看，我的高斯文件为什么不运行啊？我想先对过度金属的配合物结构进行几何优化，然后计算频率和能量，主要想得到结构的homo和lumo.输入文件在下面，不知怎么回事总有错误说格式不对

%chk=mm.chk
%mem=6MW
%nproc=1
#p opt b3lyp/genecp

mm

0 1
Zn             -0.27625591 -0.50559843 0.15098819
N                -0.29725591 1.82440157 0.11398819
N                -1.28925591 0.10540157 2.07498819
N                -1.83025591 -0.52859843 -1.50101181
N                -1.21025591 -2.62659843 0.23898819
N                -1.97025591 1.71640157 3.39598819
H                -2.12025591 2.50840157 3.69698819
N                -3.22925591 -1.72459843 -2.69901181
H                -3.70325591 -2.38759843 -2.97301181
N                -0.73725591 3.64740157 1.29998819
H                -0.99825591 4.14340157 1.95298819
N                -2.72725591 -3.97859843 -0.63601181
H                -3.34125591 -4.27959843 -1.15901181
O                1.60774409 -0.73459843 1.38698819
O                1.31574409 -0.91859843 -1.48201181
O                3.50074409 -1.73659843 0.78198819
O                1.93174409 0.23040157 -3.27501181
C                -3.15925591 -0.47659843 -3.26301181
H                -3.61725591 -0.18259843 -4.01701181
C                -2.41325591 -1.70559843 -1.63301181
C                0.08774409 2.93740157 -0.61301181
H                0.46974409 2.91740157 -1.46101181
C                2.87874409 0.84840157 -1.19401181
C                -2.13225591 -2.77259843 -0.71501181
C                -2.32225591 0.54640157 4.00098819
H                -2.76425591 0.44440157 4.81398819
C                -0.18125591 4.08240157 0.11198819
H                -0.02225591 4.96240157 -0.14501181
C                3.40074409 2.03840157 -1.73101181
H                3.24674409 2.24840157 -2.62401181
C                4.13274409 2.89740157 -0.95101181
H                4.43674409 3.70240157 -1.30201181
C                -1.89525591 -0.43659843 3.17398819
H                -1.99925591 -1.34659843 3.32998819
C                1.99674409 -0.00159843 -2.05801181
C                4.42074409 2.55740157 0.36098819
H                4.91774409 3.13440157 0.89398819
C                3.18774409 0.50240157 0.11198819
C                -0.79525591 2.30440157 1.24798819
C                2.73374409 -0.76459843 0.77098819
C                -1.35125591 1.41440157 2.24698819
C                -1.25525591 -3.81059843 0.96198819
H                -0.73025591 -4.00159843 1.70598819
C                3.97274409 1.36940157 0.87298819
H                4.19574409 1.13540157 1.74598819
C                -2.16925591 -4.63659843 0.43098819
H                -2.38525591 -5.49159843 0.72998819
C                -2.30925591 0.23440157 -2.52501181
H                -2.07525591 1.12140157 -2.68201181

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

   C H N O 0
   6-31g(d)
   ****
   Zn  0
   Lanl2dz
   ****

   Zn  0
   Lanl2dz

错误信息为：
---------------------------------------------------------------------
Rotational constants (GHZ):    0.1705200    0.1145016    0.1022014
Leave Link  202 at Sat Jun 13 15:33:47 2009, MaxMem= 6291456 cpu:    4.0
(Enter C:\G03W\l301.exe)
General basis read from cards:  (5D, 7F)
Centers: 1
2 21 1.0 39 1.5
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
2 21 1.0 39 1.5
      '
Last state="RLam"
TCursr= 1493 LCursr= 9
Error reading general basis specification.
Error termination via Lnk1e in C:\G03W\l301.exe at Sat Jun 13 15:34:07 2009.
Job cpu time:  0 days  0 hours  1 minutes 29.0 seconds.
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    1 Scr=    1
我应该怎么改才能好呢？

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独立之精神自由之思想

1楼 2009-06-13 15:40:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

oyljw

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专业: 理论和计算化学

这个也不对

%chk=n.chk
%mem=6MW
%nproc=1
#p opt b3lyp/genecp

n

0 1
Zn
N                1          B1
N                1          B2 2          A1
N                1          B3 3          A2 2          D1 0
N                1          B4 3          A3 2          D2 0
N                3          B5 1          A4 4          D3 0
H                6          B6 3          A5 1          D4 0
N                4          B7 1          A6 3          D5 0
H                8          B8 4          A7 1          D6 0
N                2          B9 1          A8 3          D7 0
H                10          B10 2          A9 1          D8 0
N                5          B11 1          A10 3          D9 0
H                12          B12 5          A11 1          D10 0
O                1          B13 3          A12 6          D11 0
O                1          B14 3          A13 6          D12 0
O                14          B15 1          A14 3          D13 0
O                15          B16 1          A15 3          D14 0
C                8          B17 4          A16 1          D15 0
H                18          B18 8          A17 4          D16 0
C                4          B19 1          A18 3          D17 0
C                2          B20 1          A19 3          D18 0
H                21          B21 2          A20 1          D19 0
C                17          B22 15          A21 1          D20 0
C                5          B23 1          A22 3          D21 0
C                6          B24 3          A23 1          D22 0
H                25          B25 6          A24 3          D23 0
C                21          B26 2          A25 1          D24 0
H                27          B27 21          A26 2          D25 0
C                23          B28 17          A27 15          D26 0
H                29          B29 23          A28 17          D27 0
C                29          B30 23          A29 17          D28 0
H                31          B31 29          A30 23          D29 0
C                25          B32 6          A31 3          D30 0
H                33          B33 25          A32 6          D31 0
C                17          B34 15          A33 1          D32 0
C                31          B35 29          A34 23          D33 0
H                36          B36 31          A35 29          D34 0
C                23          B37 17          A36 15          D35 0
C                2          B38 1          A37 3          D36 0
C                16          B39 14          A38 1          D37 0
C                3          B40 1          A39 14          D38 0
C                5          B41 1          A40 3          D39 0
H                42          B42 5          A41 1          D40 0
C                36          B43 31          A42 29          D41 0
H                44          B44 36          A43 31          D42 0
C                42          B45 5          A44 1          D43 0
H                46          B46 42          A45 5          D44 0
C                18          B47 8          A46 4          D45 0
H                48          B48 18          A47 8          D46 0

B1          2.33038838
B2          2.25859824
B3          2.26815983
B4          2.31921129
B5          2.19183097
B6          0.86044465
B7          2.19609221
B8          0.85983778
B9          2.21890176
B10          0.86054982
B11          2.21242356
B12          0.86088675
B13          2.26486048
B14          2.31769756
B15          2.22564103
B16          2.21686851
B17          1.37131324
B18          0.92990107
B19          1.32009166
B20          1.38402420
B21          0.93028383
B22          2.36839482
B23          1.33473443
B24          1.36338879
B25          0.93098711
B26          1.38166964
B27          0.93044613
B28          1.40604161
B29          0.93019622
B30          1.37189832
B31          0.92932341
B32          1.35371600
B33          0.92911356
B34          1.24062001
B35          1.38560023
B36          0.92953053
B37          1.38594120
B38          1.32829214
B39          1.23822211
B40          1.32170685
B41          1.38802378
B42          0.93039884
B43          1.36901132
B44          0.93092105
B45          1.34150401
B46          0.93117238
B47          1.33141466
B48          0.93068469
A1          74.87099112
A2          108.41500081
A3          91.97447281
A4          148.38527347
A5          160.31057825
A6          147.06675598
A7          160.89953582
A8          144.56178789
A9          159.92870368
A10       145.08452636
A11       160.55563702
A12          86.30512047
A13       163.03436046
A14       127.20638018
A15       131.94136075
A16          72.31475351
A17       126.58940036
A18       112.60970203
A19       144.08380776
A20       125.15258197
A21          62.33471347
A22       110.55502612
A23          73.55548505
A24       127.16447141
A25       109.67230818
A26       127.26997494
A27          91.93181742
A28       119.75273100
A29       120.72225683
A30       120.14407419
A31       105.70127902
A32       124.98281032
A33          28.86435598
A34       119.71031730
A35       120.11683510
A36       148.42748876
A37       110.55643391
A38          28.61557936
A39       113.56668404
A40       144.38314873
A41       124.98404443
A42       119.93684964
A43       119.37089498
A44       109.94584866
A45       126.60559302
A46       106.89461613
A47       125.16707435
D1          -84.35791827
D2       -159.27946036
D3          -85.91077848
D4          0.00101033
D5          -96.81109686
D6          9.44547604
D7          8.29976390
D8          -4.79141648
D9          106.91527572
D10          6.54749032
D11          96.44730924
D12          72.69570858
D13       166.79617353
D14       -99.04260812
D15       -170.14511130
D16       179.91995870
D17       -90.44832787
D18       178.40650786
D19          5.97367324
D20          82.97262707
D21       109.77104619
D22       179.34706916
D23       179.99275789
D24       -174.01834223
D25       -179.86607004
D26       -168.17039369
D27          1.04703459
D28       -179.14877791
D29       -176.84121306
D30          0.00498488
D31       -179.96842436
D32          84.16286607
D33          3.38112427
D34       179.87526020
D35          20.62063866
D36          4.13488033
D37          79.62981207
D38          95.89259893
D39       -63.95938807
D40          -5.09274401
D41          -0.10930303
D42       177.88834971
D43       174.77392294
D44       179.64172683
D45          -0.04946209
D46       -179.87223035

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

   C H N O 0
   6-31g(d)
   ****
   Zn  0
   Lanl2dz
   ****

   Zn  0
   Lanl2dz
错误信息为：
Error termination in NtrErr:
NtrErr Called from FileIO.

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独立之精神自由之思想

2楼2009-06-13 15:56:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

oyljw

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2009-6-13 15:56 2 上一个的全部的错误信息

上一个的全部的错误信息
Rotational constants (GHZ):    0.1705200    0.1145016    0.1022014
Leave Link  202 at Sat Jun 13 16:00:27 2009, MaxMem= 6291456 cpu:    2.0
(Enter C:\G03W\l301.exe)
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
Warning:  center 2 has no basis functions!
Warning:  center 3 has no basis functions!
Warning:  center 4 has no basis functions!
Warning:  center 5 has no basis functions!
Warning:  center 6 has no basis functions!
Warning:  center 7 has no basis functions!
Warning:  center 8 has no basis functions!
Warning:  center 9 has no basis functions!
Warning:  center  10 has no basis functions!
Warning:  center  11 has no basis functions!
Warning:  center  12 has no basis functions!
Warning:  center  13 has no basis functions!
Warning:  center  14 has no basis functions!
Warning:  center  15 has no basis functions!
Warning:  center  16 has no basis functions!
Warning:  center  17 has no basis functions!
Warning:  center  18 has no basis functions!
Warning:  center  19 has no basis functions!
Warning:  center  20 has no basis functions!
Warning:  center  21 has no basis functions!
Warning:  center  22 has no basis functions!
Warning:  center  23 has no basis functions!
Warning:  center  24 has no basis functions!
Warning:  center  25 has no basis functions!
Warning:  center  26 has no basis functions!
Warning:  center  27 has no basis functions!
Warning:  center  28 has no basis functions!
Warning:  center  29 has no basis functions!
Warning:  center  30 has no basis functions!
Warning:  center  31 has no basis functions!
Warning:  center  32 has no basis functions!
Warning:  center  33 has no basis functions!
Warning:  center  34 has no basis functions!
Warning:  center  35 has no basis functions!
Warning:  center  36 has no basis functions!
Warning:  center  37 has no basis functions!
Warning:  center  38 has no basis functions!
Warning:  center  39 has no basis functions!
Warning:  center  40 has no basis functions!
Warning:  center  41 has no basis functions!
Warning:  center  42 has no basis functions!
Warning:  center  43 has no basis functions!
Warning:  center  44 has no basis functions!
Warning:  center  45 has no basis functions!
Warning:  center  46 has no basis functions!
Warning:  center  47 has no basis functions!
Warning:  center  48 has no basis functions!
Warning:  center  49 has no basis functions!
===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
  Center    Atomic    Valence    Angular    Power                                                    Coordinates
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient             X          Y          Z
===================================================================================================================================
Unrecognized potential number          6 in GetPot.
Error termination via Lnk1e in C:\G03W\l301.exe at Sat Jun 13 16:00:28 2009.
Job cpu time:  0 days  0 hours  0 minutes  7.0 seconds.
File lengths (MBytes):  RWF=    16 Int=    0 D2E=    0 Chk=    1 Scr=    1

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3楼2009-06-13 16:02:23

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

hairan

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★ ★ ★ ★ ★
xuefei06(金币+2,VIP+0):3Q！ 6-13 18:36
oyljw(金币+1,VIP+0): 6-13 21:39
csfn(金币+2,VIP+0):感谢兄弟的指点 6-13 23:06

按照你的第一个输入文件修改吧。
你的错误源自你的输入文件中给出了原子之间的连接信息，
但命令行没有给出geom=connectivity关键词，
你或者把这个关键词加上或者去掉后面的连接信息，也就是如下部分

1
2 21 1.0 39 1.5
3 33 1.5 41 2.0
4 20 2.0 48 1.5
5 24 1.5 42 1.0
6 7 1.0 25 1.5 41 1.5
7
8 9 1.0 18 1.5 20 1.5
9
10 11 1.0 27 1.0 39 1.5
11
12 13 1.0 24 1.5 46 1.5
......

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据权威报纸调查，84%的青少年犯罪者有玩电子游戏的经历，故应该禁止经营电子游戏。据我们所知，100%的青少年犯罪者有穿鞋的经历，故制鞋厂应该停业。

4楼2009-06-13 16:57:40

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jghe

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csfn(金币+3,VIP+0):感谢jghe兄弟^_^ 6-13 23:06
oyljw(金币+1,VIP+0): 6-14 09:50

第二个错误要在#p opt b3lyp/genecp 后面加上 pseudo=read (表示读取赝势)

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5楼2009-06-13 22:22:43

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hairan

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★ ★
lei0736(金币+2,VIP+0):谢谢 6-14 09:48

引用回帖:

Originally posted by jghe at 2009-6-13 22:22:
第二个错误要在#p opt b3lyp/genecp 后面加上 pseudo=read (表示读取赝势)

这个倒不必要，genecp就相当于gen pseudo=read

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6楼2009-06-13 23:09:33

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oyljw

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谢谢各位！！请问可以opt,freq,polar,force,stable,guess=only一起用吗？

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7楼2009-06-14 09:54:37

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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+5,VIP+0):谢谢 6-14 12:07

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Originally posted by oyljw at 2009-6-14 09:54:
谢谢各位！！请问可以opt,freq,polar,force,stable,guess=only一起用吗？

这个......

楼主有点太图省事
guess=only只是一种初始猜测的方式，可以和任何一个一块用
opt, freq可以一块用，而且也经常这么用，polar可以作为freq计算的一个参数
如果计算freq，同时也会计算出force，不用单独算
stable只能做单点计算，不能做几何构型优化
当然，stable计算也可以用stable=opt，但优化的不是几何结构而是波函数

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