自旋污染报错 an UHF reference wavefunction suffers from spin-contamination...

413

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”

我加了QROs，但是好像不太对呢

wzkchem5

“自旋污染的错”具体报错信息是什么？
你确定是自旋污染本身导致的报错吗？还是说程序输出自旋污染信息后因为另一个无关的原因报错？

zjxitcc

建议上传输出文件，当前展示信息过于有限。