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标题: NBO报错：Convergence failure l502 [打印本页]

作者
Author: ML-catalyze 时间: 2021-12-16 22:04
标题: NBO报错：Convergence failure l502
我在gaussian09D做NBO分析时，出现了这种错误  Convergence failure -- run terminated. Error termination via Lnk1e in /home/zqm139/g09/l502.exe at Thu Dec 16 15:39:37 2021.

输入文件如下：
%nprocshared=14
%mem=20GB
%nosave
%chk=dahuan-Br-eu-nbo.chk
#p freq scf(tight)  pop(NBOREAD,SAVENBOS) BP86/GENECP

Title Card Required

1 7
C                -3.31357400 -1.01396800 -0.56464200
C                -4.71226800 -1.06175700 -0.58008500
C                -5.41401500 -0.00002200 -0.00003300
C                -4.71228900 1.06172700 0.58002000
C                -3.31359300 1.01396500 0.56458100
N                -2.62818600 0.00000500 -0.00002900
H                -5.24097200 -1.90065700 -1.03738100
H                -5.24101000 1.90061700 1.03731300
C                3.31400400 1.01465600 -0.56330600
C                4.71269300 1.06240600 -0.57871700
C                5.41444700 -0.00004500 0.00000700
C                4.71268000 -1.06247800 0.57875200
C                3.31399400 -1.01468700 0.56337700
N                2.62854100 -0.00000700 0.00004300
H                5.24137800 1.90188300 -1.03497600
H                5.24135400 -1.90196800 1.03499800
C                2.50619300 -2.11570100 1.23367600
C                2.50622900 2.11571000 -1.23357500
C                -2.50572700 2.11409500 1.23629000
C                -2.50567800 -2.11407200 -1.23635700
N                1.20341500 -2.25870300 0.59797500
N                1.20342500 2.25869300 -0.59792600
N                -1.20304900 2.25800800 0.60057800
N                -1.20301900 -2.25798400 -0.60060700
H                2.33154600 1.80486000 -2.28282800
H                3.10808200 3.03796900 -1.26268900
H                -3.10764100 3.03625100 1.26702200
H                -2.33074500 1.80168200 2.28501600
H                -2.33066400 -1.80161800 -2.28506500
H                -3.10757900 -3.03623600 -1.26713800
H                3.10803900 -3.03796100 1.26287900
H                2.33145900 -1.80476800 2.28289300
C                0.67738700 3.42599100 -0.34675200
C                -0.67779500 3.42562000 0.34920300
C                -1.26429700 4.71960900 0.67938700
C                -0.63588300 5.88095200 0.34999200
C                0.63397800 5.88127800 -0.34805700
C                1.26312000 4.72025100 -0.67718300
H                -2.21473200 4.76035900 1.21288600
H                -1.09109100 6.84026500 0.61214500
H                1.08856000 6.84081900 -0.61046300
H                2.21348100 4.76144200 -1.21078900
C                0.63387300 -5.88128100 0.34817000
C                -0.63597100 -5.88093200 -0.34990900
C                -1.26434100 -4.71957800 -0.67934800
C                -0.67780400 -3.42560100 -0.34918600
C                0.67736400 -3.42599500 0.34679800
C                1.26304500 -4.72026600 0.67728400
H                1.08841800 -6.84083000 0.61061200
H                -1.09120600 -6.84023800 -0.61204400
H                -2.21476800 -4.76030900 -1.21286400
H                2.21338700 -4.76147500 1.21092000
Br             -7.31343700 -0.00004000 -0.00003600
Br                7.31385400 -0.00007400 -0.00002300
N                -0.00032200 -0.00278900 2.96900500
N                -0.00016900 0.00292900 -2.96901800
O                -0.00071600 -0.00388900 4.18895100
O                -1.00602900 -0.43192600 2.27618800
O                1.00582400 0.42747300 2.27758700
O                1.00589600 -0.42743500 -2.27753900
O                -0.00039300 0.00424000 -4.18896300
O                -1.00597500 0.43191900 -2.27625900
Eu                0.00035100 0.00000800 -0.00000900

H C N O Br 0
6-311g*
****
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 1.0
S 1 1.00
29.4969000 1.0
S 1 1.00
15.0309000 1.0
S 1 1.00
3.7772000 1.0
S 1 1.00
1.9219000 1.0
S 1 1.00
0.7131000 1.0
S 1 1.00
0.3097000 1.0
S 1 1.00
0.0549000 1.0
S 1 1.00
0.0227000 1.0
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 1.0
P 1 1.00
5.4444000 1.0
P 1 1.00
2.7414000 1.0
P 1 1.00
1.2283000 1.0
P 1 1.00
0.5769000 1.0
P 1 1.00
0.2489000 1.0
P 1 1.00
0.0800000 1.0
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 1.0
D 1 1.00
1.0043000 1.0
D 1 1.00
0.3422000 1.0
D 1 1.00
0.1051000 1.0
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 1.0
F 1 1.00
0.7897000 1.0
F 1 1.00
0.2859000 1.0
G 4 1.00
20.7366000 0.026516
9.4479000 0.099066
4.3149000 0.213378
1.9121000 0.453713
G 1 1.00
0.7897000 1.0
G 1 1.00
0.2859000 1.0
****

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

$NBO ARCHIVE FILE=dahuan-Br-eu-nbo  $end

请问这种问题要怎么解决

作者
Author: granvia 时间: 2021-12-16 23:45
如果只是想算NPA电荷的话，可以加个NOBOND

作者
Author: wzkchem5 时间: 2021-12-17 00:05
参照http://sobereva.com/61的方法，按顺序试，如果所有方法都不行（而且确定没有遗漏哪怕一种方法），再来问，问的时候详细说明这篇文章里哪些方法对收敛结果有所改善，哪些方法让收敛更差了，这样我们好分析原因

作者
Author: sobereva 时间: 2021-12-17 12:34
老生常谈的问题
解决SCF不收敛问题的方法
http://sobereva.com/61

跟NBO没有丝毫直接关系

镧系配合物众所周知难收敛，看此文了解对策
使用Gaussian做镧系金属配合物的量子化学计算
http://sobereva.com/581（http://bbs.keinsci.com/thread-21274-1-1.html）

没事甭写scf(tight)，看
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.com/thread-3460-1-1.html）

作者
Author: ML-catalyze 时间: 2021-12-17 13:18
好的谢谢各位老师，我去尝试一下

欢迎光临计算化学公社 (http://bbs.keinsci.com/)