优化出错!!! Bend failed for angle。。。!
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle 17 - 130 - 94
Tors failed for dihedral 5 - 17 - 130 - 94
Tors failed for dihedral 18 - 17 - 130 - 94
Tors failed for dihedral 16 - 94 - 130 - 17
Tors failed for dihedral 129 - 94 - 130 - 17
Tors failed for dihedral 131 - 94 - 130 - 17
FormBX had a problem.
Error termination via Lnk1e in /usr/local/share/g09/l103.exe at Mon May 12 03:30:22 2014.
Job cpu time: 68 days 4 hours 13 minutes 24.0 seconds.
File lengths (MBytes): RWF= 2297 Int= 0 D2E= 0 Chk= 1021 Scr= 1
优化的时候,只要某个键角到了180度,这里是17 - 130 - 94, 就会这样。怎么办??? 返回小木虫查看更多
高斯设定键角不能超过180,你是计算什么,扫势能面还是结构优化?
最好贴出输出文件来看看。建议调整结构或者加虚原子等以避开180度。
说错了,输入文件
如果是这样的话只有想办法规避掉这个过程中可能出现的180°键角了,比如加虚原子,或者调整一下结构(改变原子序号等)
,
去看高斯手册虚原子那章