各位了解ONIOM的老师朋友们,大家好!
对于分子筛上底物分子的过渡态计算,用opt=(calcfc,ts) freq oniom(wb97xd/6-31g(d,p):uff) nosymm iop(5/13=1,1/11=1,1/61=2),
计算中不出现明确的报错信息,log文件末尾如下:
Internal Forces: Max 109.873326970 RMS 11.093231651
Search for a saddle point.
Step number 1 out of a maximum of 522
All quantities printed in internal units (Hartrees-Bohrs-Radians)
详细的输入、输出文件在附件中,烦请各位帮忙,非常感谢!