标题: Dmol3计算乙酸乙酯+异丙醇体系的BSSE出现no SYM file, no symmetry used in vibrat... [打印本页] 作者Author: Wangshenyu 时间: 2024-11-28 13:25 标题: Dmol3计算乙酸乙酯+异丙醇体系的BSSE出现no SYM file, no symmetry used in vibrat... 老师们好
使用Dmol3计算结合能，若不使用BSSE功能，可以成功计算；勾选BSSE校正后计算failure，请问是缺失了什么文件吗？
Warning: dspp takes precedence over using symmetrized basis
Warning: BSSE natb1 out of range 0 0
Calculation is Spin_restricted
Warning: no SYM file, no symmetry used in vibrational analysis
Warning: at least C1 SYM file should be there for optgeom