标题: gaussian考虑bsse校正计算吸附能出现508报错 [打印本页] 作者Author: punch 时间: 2025-11-27 21:21 标题: gaussian考虑bsse校正计算吸附能出现508报错 计算的是6PPDQ与石墨烯之间的吸附能；6PPD已经算出来了，但是6PPDQ的出现报错
报错信息如下：
The polynomial fit failed. Using point 1.
A contracting polynomial of degree 16 produced 0.0000
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /public/home/xywang/program/g16/l508.exe at Fri Nov 21 22:52:47 2025.