orca+finished+by+error+termination+in+gstep

2025-01-23 12:24:12

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ORCA中如何中和DNA带电体系的电荷 - 量子化学 (Quantum Chemistry...

用orca做几何优化，但是报错ORCA finished by error termination in GSTEP，请您看看我是哪里出了问题，...
报错ORCA finished by error termination in CIS ,求助 - 量子...

cgroup out-of-memory handler.之前这个ORCA finished by error termination in CIS报错也还是存在 ...
求助ORCA计算高精度单点能时出现错误 - 量子化学 (Quantum...

Running finished!All calculations totally took up wall clock time 41391 s ( 11.50 hours)Gibb...
ORCA finished by error termination in MDCI - 量子化学...

event(s) in StepId=84.batch cgroup. Some of your processes may have been killed by the ...
ORCA几何优化报错: Error (ORCA_GSTEP): The lambda equations...

您好，我用的是orca_5_0_3_win64 可以更新到5.0.4试试，如果还是不行，试试换一种方法产生结构...
ORCA5.0.1并行计算开始前orca_gstep这步很慢? - 量子化学...

orca_gstep是没有并行化的，用时正比于内坐标数的3倍，所以对于100个原子以上的体系，确实可以明显感觉...
产生otac离子基团拓扑文件过程中用orca做分子结构优化中的问题...

otac离子基团计算十分慢且只能计算一个（用的win g16w）于是想采用orca进行计算来获取电荷信息...