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cuishuai1234

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 446.1
散金: 50
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虫号: 1873288
注册: 2012-06-30
性别: GG
专业: 理论和计算化学

[求助] gaussian09计算出错，求高手指教

gaissian09优化分子，结果出现如下错误
The electronic state of the initial guess is 7-A'.
Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0000 S= 3.0000
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Defaulting to unpruned grid for atomic number  63.
Convergence failure.
Error termination via Lnk1e in /opt/soft/g09/l508.exe at Mon Jul 23 15:14:27 2012.
Job cpu time:  0 days  6 hours 22 minutes 22.6 seconds.
File lengths (MBytes):  RWF=    34 Int=    0 D2E=    0 Chk=    6 Scr=    1

输入文件是：
%ch=6-DMDHOPDA+Eu.chk
%mem=400mw
%nprocshared=8
# opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd)

Title Card Required

3 7
  C                0.02824629 -1.50935937 -2.38659573
  C                0.58832866 -2.25077244 -1.16006815
  H                1.69362728 -2.24339362 -1.19371637
  H                0.27797084 -3.31077503 -1.18734229
  C                0.58832866 -2.25077244 1.16006815
  C                0.02824629 -1.50935937 2.38659573
  H                0.27797084 -3.31077503 1.18734229
  H                1.69362728 -2.24339362 1.19371637
  O                0.11979949 -1.61844052 0.00000000
  O                -0.64113220 -0.49537049 -2.26910628
  O                -0.64113220 -0.49537049 2.26910628
  C                1.11123016 -3.26015963 -3.82870459
  H                1.74870742 -3.48026131 -2.97136103
  H                1.76953707 -3.11913473 -4.69329094
  C                -0.25220632 -1.42145174 -4.80228175
  C                0.66874977 -0.37244734 -5.43970730
  H                -1.19083870 -0.95147709 -4.49967054
  H                -0.48704693 -2.21409366 -5.52518169
  C                0.05987591 0.24988516 -6.70206976
  H                0.86501699 0.40785303 -4.69420754
  H                1.63869663 -0.82937253 -5.68526895
  C                0.95827896 1.30982429 -7.35345308
  H                -0.15537462 -0.54228357 -7.43534819
  H                -0.91000369 0.70247779 -6.44954140
  H                1.17485359 2.10011369 -6.61997366
  H                1.92850575 0.85735503 -7.60795602
  N                0.32459040 -2.05636186 -3.61372972
  C                0.34708906 1.93865952 -8.61169706
  C                1.24443524 2.99699341 -9.26675004
  H                -0.62156810 2.39349521 -8.35632770
  H                0.12644389 1.14766882 -9.34431784
  C                0.62504162 3.62282327  -10.52038291
  H                1.46579541 3.78635311 -8.53440420
  H                2.21180932 2.54226568 -9.52423518
  H                0.42380787 2.86255794  -11.28534712
  H                -0.32661368 4.11647291  -10.28787963
  C                1.11123016 -3.26015963 3.82870459
  H                1.76953707 -3.11913473 4.69329094
  H                1.74870742 -3.48026131 2.97136103
  C                -0.25220632 -1.42145174 4.80228175
  C                0.66874977 -0.37244734 5.43970730
  H                -0.48704693 -2.21409366 5.52518169
  H                -1.19083870 -0.95147709 4.49967054
  C                0.05987591 0.24988516 6.70206976
  H                1.63869663 -0.82937253 5.68526895
  H                0.86501699 0.40785303 4.69420754
  C                0.95827896 1.30982429 7.35345308
  H                -0.91000369 0.70247779 6.44954140
  H                -0.15537462 -0.54228357 7.43534819
  H                1.92850575 0.85735503 7.60795602
  H                1.17485359 2.10011369 6.61997366
  C                0.34708906 1.93865952 8.61169706
  C                1.24443524 2.99699341 9.26675004
  H                0.12644389 1.14766882 9.34431784
  H                -0.62156810 2.39349521 8.35632770
  C                0.62504162 3.62282327 10.52038291
  H                2.21180932 2.54226568 9.52423518
  H                1.46579541 3.78635311 8.53440420
  H                -0.32661368 4.11647291 10.28787963
  H                0.42380787 2.86255794 11.28534712
  N                0.32459040 -2.05636186 3.61372972
  H                0.47707969 -4.13771332 -4.02479650
  H                0.47707969 -4.13771332 4.02479650
  H                1.28960930 4.37324418  -10.96369520
  H                1.28960930 4.37324418 10.96369520
  Eu             -1.37449859 0.39828346 0.00000000

H C N O 0
3-21g
求高手指教，刚刚接触高斯。

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好好学习

1楼 2012-07-23 15:38:27

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cxyuan09

金虫 (正式写手)

QC强帖: 1
应助: 16 (小学生)
金币: 38
散金: 1260
红花: 3
帖子: 394
在线: 84.6小时
虫号: 847591
注册: 2009-09-14
专业: 生物无机化学

【答案】应助回帖

我分析问题还是出在scf关键词的使用上
那里面的SSD选项是否适合你当前的体系，我不太清楚，因为以前没接触过稀土，如果不是必须，不妨去掉试试看。
dsymm可以继续用，仍然不收敛时可用symm，有时更管用
如果还不管用，可在scf关键词的最后加个xqc选项。

赞一下

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4楼2012-07-23 16:40:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 6 个回答

cxyuan09

金虫 (正式写手)

QC强帖: 1
应助: 16 (小学生)
金币: 38
散金: 1260
红花: 3
帖子: 394
在线: 84.6小时
虫号: 847591
注册: 2009-09-14
专业: 生物无机化学

【答案】应助回帖

感谢参与，应助指数 +1

如果输入文件只有这么多，那么是你的基组定义有问题
那个重金属没有基组和赝势的定义

赞一下

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2楼2012-07-23 15:52:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cuishuai1234

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 446.1
散金: 50
红花: 1
帖子: 28
在线: 15.4小时
虫号: 1873288
注册: 2012-06-30
性别: GG
专业: 理论和计算化学

引用回帖:

2楼: Originally posted by cxyuan09 at 2012-07-23 15:52:54
如果输入文件只有这么多，那么是你的基组定义有问题
那个重金属没有基组和赝势的定义

这是输入文件的一部分
%ch=6-DMDHOPDA+Eu.chk
%mem=400mw
%nprocshared=8
# opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd)

Title Card Required

3 7
  C                0.02824629 -1.50935937 -2.38659573
  C                0.58832866 -2.25077244 -1.16006815
  H                1.69362728 -2.24339362 -1.19371637
  H                0.27797084 -3.31077503 -1.18734229
  C                0.58832866 -2.25077244 1.16006815
  C                0.02824629 -1.50935937 2.38659573
  H                0.27797084 -3.31077503 1.18734229
  H                1.69362728 -2.24339362 1.19371637
  O                0.11979949 -1.61844052 0.00000000
  O                -0.64113220 -0.49537049 -2.26910628
  O                -0.64113220 -0.49537049 2.26910628
  C                1.11123016 -3.26015963 -3.82870459
  H                1.74870742 -3.48026131 -2.97136103
  H                1.76953707 -3.11913473 -4.69329094
  C                -0.25220632 -1.42145174 -4.80228175
  C                0.66874977 -0.37244734 -5.43970730
  H                -1.19083870 -0.95147709 -4.49967054
  H                -0.48704693 -2.21409366 -5.52518169
  C                0.05987591 0.24988516 -6.70206976
  H                0.86501699 0.40785303 -4.69420754
  H                1.63869663 -0.82937253 -5.68526895
  C                0.95827896 1.30982429 -7.35345308
  H                -0.15537462 -0.54228357 -7.43534819
  H                -0.91000369 0.70247779 -6.44954140
  H                1.17485359 2.10011369 -6.61997366
  H                1.92850575 0.85735503 -7.60795602
  N                0.32459040 -2.05636186 -3.61372972
  C                0.34708906 1.93865952 -8.61169706
  C                1.24443524 2.99699341 -9.26675004
  H                -0.62156810 2.39349521 -8.35632770
  H                0.12644389 1.14766882 -9.34431784
  C                0.62504162 3.62282327  -10.52038291
  H                1.46579541 3.78635311 -8.53440420
  H                2.21180932 2.54226568 -9.52423518
  H                0.42380787 2.86255794  -11.28534712
  H                -0.32661368 4.11647291  -10.28787963
  C                1.11123016 -3.26015963 3.82870459
  H                1.76953707 -3.11913473 4.69329094
  H                1.74870742 -3.48026131 2.97136103
  C                -0.25220632 -1.42145174 4.80228175
  C                0.66874977 -0.37244734 5.43970730
  H                -0.48704693 -2.21409366 5.52518169
  H                -1.19083870 -0.95147709 4.49967054
  C                0.05987591 0.24988516 6.70206976
  H                1.63869663 -0.82937253 5.68526895
  H                0.86501699 0.40785303 4.69420754
  C                0.95827896 1.30982429 7.35345308
  H                -0.91000369 0.70247779 6.44954140
  H                -0.15537462 -0.54228357 7.43534819
  H                1.92850575 0.85735503 7.60795602
  H                1.17485359 2.10011369 6.61997366
  C                0.34708906 1.93865952 8.61169706
  C                1.24443524 2.99699341 9.26675004
  H                0.12644389 1.14766882 9.34431784
  H                -0.62156810 2.39349521 8.35632770
  C                0.62504162 3.62282327 10.52038291
  H                2.21180932 2.54226568 9.52423518
  H                1.46579541 3.78635311 8.53440420
  H                -0.32661368 4.11647291 10.28787963
  H                0.42380787 2.86255794 11.28534712
  N                0.32459040 -2.05636186 3.61372972
  H                0.47707969 -4.13771332 -4.02479650
  H                0.47707969 -4.13771332 4.02479650
  H                1.28960930 4.37324418  -10.96369520
  H                1.28960930 4.37324418 10.96369520
  Eu             -1.37449859 0.39828346 0.00000000

H C N O 0
3-21g
****
Eu 0
S 5 1.00
70059.4200000 0.000097
10776.2350000 0.000707
2482.4901000 0.003362
702.1526000 0.010206
216.7926000 0.016597
S 1 1.00
41.4950000 1.
S 1 1.00
29.4969000 1.
S 1 1.00
15.0309000 1.
S 1 1.00
3.7772000 1.
S 1 1.00
1.9219000 1.
S 1 1.00
0.7131000 1.
S 1 1.00
0.3097000 1.
S 1 1.00
0.0549000 1.
S 1 1.00
0.0227000 1.
P 6 1.00
4058.0207000 0.000048
1023.3259000 0.000357
339.3852000 0.001687
122.3485000 0.005693
29.0558000 0.072398
20.6269000 -0.046807
P 1 1.00
14.6179000 1.
P 1 1.00
5.4444000 1.
P 1 1.00
2.7414000 1.
P 1 1.00
1.2283000 1.
P 1 1.00
0.5769000 1.
P 1 1.00
0.2489000 1.
P 1 1.00
0.0800000 1.
D 6 1.00
389.0841000 0.000534
117.7602000 0.004258
44.9869000 0.017160
22.8599000 0.012427
7.8331000 0.270416
4.1134000 0.445272
D 1 1.00
2.0999000 1.
D 1 1.00
1.0043000 1.
D 1 1.00
0.3422000 1.
D 1 1.00
0.1051000 1.
F 5 1.00
128.2341000 0.003424
46.2685000 0.034313
20.7366000 0.123194
9.4479000 0.251824
4.3149000 0.351292
F 1 1.00
1.9121000 1.
F 1 1.00
0.7897000 1.
F 1 1.00
0.2859000 1.
****

Eu 0
ECP28MWB 5 28
H-Komponente
1
2 1.000000 0.000000
S-H
1
2 23.471384 607.659331
P-H
1
2 16.772479 264.385476
D-H
1
2 13.981343 115.381375
F-H
1
2 23.962888 -49.400794
G-H
1
2 21.232458 -26.748273

--Link1--
%ch=6-DMDHOPDA+Eu.chk
%mem=400mw
%nprocshared=8
# opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd)

Title Card Required

3 7

H C N O 0
6-31g(d)
****
Eu 0
S 5 1.00
70059.4200000 0.000097
10776.2350000 0.000707
2482.4901000 0.003362
702.1526000 0.010206
216.7926000 0.016597
S 1 1.00
41.4950000 1.
S 1 1.00
29.4969000 1.
S 1 1.00
15.0309000 1.
S 1 1.00
3.7772000 1.
S 1 1.00
1.9219000 1.
S 1 1.00
0.7131000 1.
S 1 1.00
0.3097000 1.
S 1 1.00
0.0549000 1.
S 1 1.00
0.0227000 1.
P 6 1.00
4058.0207000 0.000048
1023.3259000 0.000357
339.3852000 0.001687
122.3485000 0.005693
29.0558000 0.072398
20.6269000 -0.046807
P 1 1.00
14.6179000 1.
P 1 1.00
5.4444000 1.
P 1 1.00
2.7414000 1.
P 1 1.00
1.2283000 1.
P 1 1.00
0.5769000 1.
P 1 1.00
0.2489000 1.
P 1 1.00
0.0800000 1.
D 6 1.00
389.0841000 0.000534
117.7602000 0.004258
44.9869000 0.017160
22.8599000 0.012427
7.8331000 0.270416
4.1134000 0.445272
D 1 1.00
2.0999000 1.
D 1 1.00
1.0043000 1.
D 1 1.00
0.3422000 1.
D 1 1.00
0.1051000 1.
F 5 1.00
128.2341000 0.003424
46.2685000 0.034313
20.7366000 0.123194
9.4479000 0.251824
4.3149000 0.351292
F 1 1.00
1.9121000 1.
F 1 1.00
0.7897000 1.
F 1 1.00
0.2859000 1.
****

Eu 0
ECP28MWB 5 28
H-Komponente
1
2 1.000000 0.000000
S-H
1
2 23.471384 607.659331
P-H
1
2 16.772479 264.385476
D-H
1
2 13.981343 115.381375
F-H
1
2 23.962888 -49.400794
G-H
1
2 21.232458 -26.748273

--Link1--
%chk=6-DMDHOPDA+Eu.chk
%mem=400mw
%nprocshared=8
# bp86/genecp guess=read geom=check scf(maxcycle=500,VShift,dsymm,ssd) iop(5/13=1) freq=noraman

Title Card Required

3 7

H C N O 0
6-311g(d,p)
****
Eu 0
S 5 1.00
70059.4200000 0.000097
10776.2350000 0.000707
2482.4901000 0.003362
702.1526000 0.010206
216.7926000 0.016597
S 1 1.00
41.4950000 1.
S 1 1.00
29.4969000 1.
S 1 1.00
15.0309000 1.
S 1 1.00
3.7772000 1.
S 1 1.00
1.9219000 1.
S 1 1.00
0.7131000 1.
S 1 1.00
0.3097000 1.
S 1 1.00
0.0549000 1.
S 1 1.00
0.0227000 1.
P 6 1.00
4058.0207000 0.000048
1023.3259000 0.000357
339.3852000 0.001687
122.3485000 0.005693
29.0558000 0.072398
20.6269000 -0.046807
P 1 1.00
14.6179000 1.
P 1 1.00
5.4444000 1.
P 1 1.00
2.7414000 1.
P 1 1.00
1.2283000 1.
P 1 1.00
0.5769000 1.
P 1 1.00
0.2489000 1.
P 1 1.00
0.0800000 1.
D 6 1.00
389.0841000 0.000534
117.7602000 0.004258
44.9869000 0.017160
22.8599000 0.012427
7.8331000 0.270416
4.1134000 0.445272
D 1 1.00
2.0999000 1.
D 1 1.00
1.0043000 1.
D 1 1.00
0.3422000 1.
D 1 1.00
0.1051000 1.
F 5 1.00
128.2341000 0.003424
46.2685000 0.034313
20.7366000 0.123194
9.4479000 0.251824
4.3149000 0.351292
F 1 1.00
1.9121000 1.
F 1 1.00
0.7897000 1.
F 1 1.00
0.2859000 1.
****

Eu 0
ECP28MWB 5 28
H-Komponente
1
2 1.000000 0.000000
S-H
1
2 23.471384 607.659331
P-H
1
2 16.772479 264.385476
D-H
1
2 13.981343 115.381375
F-H
1
2 23.962888 -49.400794
G-H
1
2 21.232458 -26.748273

赞一下

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好好学习

3楼2012-07-23 15:59:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cxyuan09

金虫 (正式写手)

QC强帖: 1
应助: 16 (小学生)
金币: 38
散金: 1260
红花: 3
帖子: 394
在线: 84.6小时
虫号: 847591
注册: 2009-09-14
专业: 生物无机化学

【答案】应助回帖

★ ★ ★ ★ ★
cuishuai1234: 金币+5, ★有帮助 2012-07-23 20:33:42

另外，你的重金属只有3配位，
如何选择自选多重度也是一个值得研究的问题，
这个选不对，也容易导致scf不收敛

赞一下

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5楼2012-07-23 16:48:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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