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xihuanhuan

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[求助] 结构优化

各位师兄，我再用g03优化结构时出现了这种情况，位移不收敛，力已收敛且很小，大概是0.000002，但作业正常结束了，请求回答。谢谢

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ldzh0531

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感谢参与，应助指数 +1

There is one exception to the criteria we just looked at, designed to aid in the optimization of large molecules. When the forces are two orders of magnitude smaller than the cutoff value (i.e., 1/100th of the limiting value), then the geometry is considered converged even if the displacement is larger than the cutoff value. This criteria comes into play on very, very flat potential energy surfaces near the minimum, which is common for large, floppy molecules.
楼主说的这种情况在Gauss里面有时是可以允许的。