标题: 求助高斯优化出错 [打印本页] 作者Author: jiang012582 时间: 2019-5-24 18:26 标题: 求助高斯优化出错 使用QM/MM对分子进行优化，放开高层分子，冻住低层分子，优化报错如下：Berny optimization. Using GEDIIS/GDIIS optimizer. Bend failed for angle 18 - 79 - 77
Tors failed for dihedral 19 - 18 - 79 - 77
Tors failed for dihedral 78 - 77 - 79 - 18
Tors failed for dihedral 80 - 77 - 79 - 18
Tors failed for dihedral 81 - 77 - 79 - 18
FormBX had a problem.
Error termination via Lnk1e in /home/gaussian/g16/l103.exe at Thu May 23 17:04:47 2019
通过查询公社帖子，应该是优化过程中原子离得很近导致报错，重新加入关键词：# opt=cartesian oniom(B3LYP/def2svp:uff)=embed scf(maxcycle=300,xqc) 使用高斯16进行优化，接着报错如下：
No microiterations with Cartesian or Z-matrix opts.
Error termination via Lnk1e in /gpfs/soft/g16/l1.exe at Fri May 24 17:03:48 2019.