Maru Song

Hi, thank you for reporting the issue. You are right; the _excitation generation_ and _time step_ keywords in the input need to be updated. We will update them in our...

Hello, the idea is to view a Hubbard Hamiltonian as a special limit of a general abinitio Hamiltonian, where there are only certain types of integrals: uniform one-body integrals for...

Hi Marco, thank you for posting the issue. Based on the NECI input and stat files you shared, I speculate that the reference determinant chosen by NECI of the CASSCF...

**definedet choice** Choosing a good reference determinant of course depends on how orbitals in the FCIDUMP file are ordered/labeled. Since I'm not an expert on Molcas, I just **guess** based...