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[求助]
結構優(yōu)化
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| 各位師兄,我再用g03優(yōu)化結構時出現(xiàn)了這種情況,位移不收斂,力已收斂且很小,大概是0.000002,但作業(yè)正常結束了,請求回答。謝謝 |

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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. 樓主說的這種情況在Gauss里面有時是可以允許的。 |
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