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qshwyz

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[求助] gaussian计算中出现错误，该怎么办？已有1人参与

gaussian的freq计算结果中出现 liner equation converged to 1.000D 08 after 34 iteration后停止计算。如何解决，谢谢！

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1楼2013-09-27 08:00:33

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qshwyz

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引用回帖:

6楼: Originally posted by 枪下游魂 at 2013-09-27 08:57:23
我把你给的10个原子连起来以后是可以跑出频率的，没有出现你所说的问题。
直接用你的输入文件跑我这里在读取原子的时候就报错了。。。
你给的出错信息只是表明34步后收敛了，后面应该还有几句话的吧？
另外我在 ...

输入文件

%nprocshared=8
%mem=10GB
# freq pm6 geom=connectivity scf=conver=4

Title Card Required

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222
223
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240 264 1.0 282 1.0
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265
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271
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273
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275
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280
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282
283
284
285
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290
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293
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309