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标题: Gaussian 16优化过渡金属配合物出现报错Diagonalization in DiagDN failed.怎么解决？ [打印本页]

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Author: Pegasus0429 时间: 2024-3-9 09:57
标题: Gaussian 16优化过渡金属配合物出现报错Diagonalization in DiagDN failed.怎么解决？
各位老师好，我在使用DFT方法M062X泛函，6-31G(d,p)和SDD混合基组进行含Zn配合物结构优化与频率计算时反复出现报错“ Diagonalization in DiagDN failed.”取最后一步结构继续计算仍出现该问题。请各位老师指导，谢谢！
报错内容如下：
Skip linear search -- no minimum in search direction.
Steepest descent instead of Quadratic search.
Steepest descent step scaled to max of 0.05000.
DSYEV returned Info=          3 IAlg= 2 N=    4 NDim=    4 NE2=          2.
Diagonalization in DiagDN failed.
Error termination via Lnk1e in /public3/home/lcc/software-lcc/g16/l103.exe at Sat Mar  9 03:39:39 2024.
Job cpu time:    48 days 18 hours 10 minutes  3.0 seconds.
Elapsed time:    0 days 18 hours 25 minutes 51.6 seconds.
File lengths (MBytes):  RWF= 1313 Int=    0 D2E=    0 Chk= 156 Scr=    1

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