sivkov

I would take the restricted integrals but the core matrix in my case remains spin-dependent due to some external and periodic effects. So I need UHF kind of FCIDUMP. I...

I generate FCIDUMP by myself in the HF/DFT code. Then I try to read the FCIDUMP either via PySCF or as standalone. Ideally I dont need PySCF. > @Sivkov are...

I generate FCIDUMP by myself. I think I need some example of UHF fcidump. But I will try to take more orbitals. > (1) It looks like to run Block...

Thank you for the answer. The format is that the index of spin-down orbital is NOT 2x of the index of a spin-up orbital. The blocks are just followed one...