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金币: 10
帖子: 5
在线: 50分钟
虫号: 4123240
注册: 2015-10-07

[求助] 高斯L508错误已有1人参与

新人第一次做高斯计算，出现L508错误，这是SCF不收敛吗？求问大神们是什么原因，下面是原文件，请问要怎么改

%nprocs=4
%mem=4000MB
%chk=Pssdd.chk
# b3lyp/sdd opt=(maxcycle=100) iop(1/7=30000,1/8=10) freq
# scf=(qc,conver=5,maxcycle=100)

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0 2
O                -0.61365114 3.50879854 -0.56895477
O                -1.92052214 1.77285054 1.11395923
Si             -1.89365314 -2.10213246 -0.35939277
O                0.22756686 0.88213754 -0.37101377
O                -0.27580114 -1.70305746 -0.30074577
O                -2.75845914 -0.65844846 -0.28311377
O                -2.28454714 -3.10553246 0.92689923
O                -2.30713414 -2.91050146 -1.76410677
O                2.17287286 -0.81923446 0.87621723
Si             -1.06638214 1.91614654 -0.32470977
O                -2.11382214 1.52178354 -1.60885177
H                -2.29080114 -3.86676946 -1.91618977
H                -0.13497914 4.09682154 0.03244323
H                -2.28588614 2.08252854 -2.38180477
H                -2.86060814 -0.01695446 -1.02947877
O                2.13610886 -0.86086646 -1.61355177
H                -2.02173914 -3.01269846 1.85459223
H                -2.47673214 0.98230754 1.26948423
Si                0.99323286 -0.61304146 -0.35616977
Mn                3.52065986 -1.03151846 -0.39053077
N                4.88888747 0.22729062 -0.33619021
H                5.74757488 -0.22399232 -0.09329177
H                4.98112959 0.65830813 -1.23380666
H                4.67038596 0.99364407 0.42207062

1 10 1.5 13 1.0
2 10 1.5 18 1.0
3 5 1.5 6 1.5 7 1.5 8 1.5
4 10 1.5 19 1.5
5 19 1.5
6 15 1.0
7 17 1.0
8 12 1.0
9 19 1.5 20 1.0
10 11 1.5
11 14 1.0
12
13
14
15
16 19 1.5 20 1.0
17
18
19
20 21 1.0
21 22 1.0 23 1.0 24 1.0
22
23
24

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