Ziqing Guan

It seems that the problem partly may be caused by insufficient RCUT in ccpVTZ orbital file. I enlarge it from 8au to 24au, figures below are Li and Na. ...

Thanks @MGraml. I find it also works when I just delete `SMEAR` section without open spin shell and add `EPS_SCF 0.14` to let scf roughly converge. Of course, in terms...

Thanks for your reply @MGraml , 1. I'm sure I've invoked `UKS T` in my calculation. The input and result file are attached here: [O2-BSE_with_UKS.zip](https://github.com/user-attachments/files/16880712/O2-BSE_with_UKS.zip) 2. Another question: If I...

Thanks for your answer @MGraml . For point 1, I update to v2024.2 `commit 6608d10` and get the same result "BSE not implemented for open shell calculations" as you said....

By the way, one can use my script to generate more gaussian ORB file if wider range test is needed. https://github.com/Fisherd99/gaussian_orbital_for_ABACUS