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标题: 计算任务中断后重新启动的设置求助 [打印本页]

作者
Author: gog 时间: 2020-6-6 09:10
标题: 计算任务中断后重新启动的设置求助
进行几何优化和频率计算。只做了23个循环就中止

请求如何设置，让软件重新启动续算。

附：

----------------------------------------------------------------------------
                                 ERROR !!!
   The optimization did not converge but reached the maximum
   number of optimization cycles.
   As a subsequent Frequencies calculation has been requested
   ORCA will abort at this point of the run.
   Please restart the calculation with the lowest energy geometry and/or
   a larger maxiter for the geometry optimization.
----------------------------------------------------------------------------

[file orca_main/run.cpp, line 10680]: ORCA finished with error return - aborting the run
[file orca_main/run.cpp, line 10680]: ORCA finished with error return - aborting the run

作者
Author: sobereva 时间: 2020-6-6 09:49
不要在标题里写“orca新手必看贴”，有严重标题欺诈性，明明是求助帖又不是经验分享帖。给你改了，以后注意，下次将记违规

直接拿最后的结构当做初始结构继续做opt freq。如果默认的优化步数上限比较小，适当加大上限，免得之后又出现此问题。

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