标题: 自旋污染报错 an UHF reference wavefunction suffers from spin-contamination... [打印本页] 作者Author: 413 时间: 2023-3-30 22:02 标题: 自旋污染报错 an UHF reference wavefunction suffers from spin-contamination... 大家好我在用orca的时候报了自旋污染的错，我搜了手册
“However, an UHF reference wavefunction suffers from spin-contamination which can spoil the results and lead to convergence problems.
This can be avoided if quasi-restricted orbitals (QROs) are used”