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gmy1990: ½ð±Ò+2 2013-05-10 03:32:24
Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.(http://blog.sciencenet.cn/blog-116701-628904.html)
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liushuang16

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2Â¥: Originally posted by ³Â¾üΰ at 2013-05-09 15:22:02
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liushuang16

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5Â¥: Originally posted by agent99 at 2013-05-10 03:51:47
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liushuang16

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4Â¥: Originally posted by liuyu1989 at 2013-05-09 19:25:25
Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization step ...

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6Â¥: Originally posted by liushuang16 at 2013-05-09 19:49:45
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liushuang16

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9Â¥: Originally posted by agent99 at 2013-05-11 01:11:44
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