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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 【求助】914错误
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杨瑞09

木虫 (正式写手)

[交流] 【求助】914错误 已有3人参与

计算了化合物在溶剂中的吸收光谱。出现了914的错误。恳请高手指教！
输出文件出错如下  ：
20 initial guesses have been made.
Convergence on wavefunction:    0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space:   200 roots to seek:    20 dimension of matrix: 223482
Iteration     1 Dimension    20 NMult    20
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX needs   3751633 more words of memory.
Error termination via Lnk1e in /home/modeling/program/g03/l914.exe at Tue May  4 22:59:19 2010.
输入文件：
%mem=70mw
%chk=btpa-jx
#p B3LYP/6-31+G** td(singlets,nstates=5) scrf(pcm,solvent=chloroform) test maxdisk=30GB

yr

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kekemi_1127

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复杂，帮你顶一下啦
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杨瑞09

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hope

3楼2010-05-05 15:56:10
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zhangmt

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我叫MT
杨瑞09(金币+5):非常感谢！！ 2010-05-06 08:57:45
CISAX needs   3751633 more words of memory.
内存不够啦。
赞一下 回复此楼
一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以
4楼2010-05-05 21:44:24
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杨瑞09

木虫 (正式写手)

非常感谢你的回答

引用回帖:
Originally posted by zhangmt at 2010-05-05 21:44:24:
CISAX needs   3751633 more words of memory.
内存不够啦。

Cannot handle 2e integral symmetry, ISym2E=1.是什么意思？而且%mem=1GB了，maxdisk=50GB了。对于吸收光谱这个内存不小了吧！请你指教。谢谢！
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人生百味，随遇，随安，更要随心！
5楼2010-05-06 09:02:43
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zhangmt

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我叫MT
杨瑞09(金币+5):谢谢哦！！ 2010-05-06 09:22:25
引用回帖:
Originally posted by 杨瑞09 at 2010-05-06 09:02:43:

Cannot handle 2e integral symmetry, ISym2E=1.是什么意思？而且%mem=1GB了，maxdisk=50GB了。对于吸收光谱这个内存不小了吧！请你指教。谢谢！

双电子积分无法处理对称性，那就不要管他好了。
mem=1GB，显然不够。通常我用6G.系统提示你他至少需要4G
maxdisk=50G,既然你是linux系统，你管他用多大硬盘呢，设置这个没必要啊。
赞一下 回复此楼
一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以
6楼2010-05-06 09:15:10
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