FCIDUMP of different version

[sleepy]

I want to use FCIDUMP module,here is my input.dat

molecule {
0 3
         N 0 0 0
         N 0 0 1.12079733
         }

set {
  basis cc-pVDZ
  reference     uhf
}


E, wfn = energy('scf', return_wfn=True)

fcidump(wfn)

but the result of vesion1.6 and version1.2 are different,is this normal?

[jmisiewicz]

We’ve changed the FCIDUMP code between 1.2 and 1.6, so differences are expected. Changes I’m aware of include changes to symmetry handling, frozen orbitals, and whitespace. For a system with degenerate orbitals, it’s also possible that 1.2 and 1.6 converge onto the same solution but with orbitals that differ by a rotation among degenerate orbitals, which could lead to different integrals. This is, however, not going to affect energies of most electronic structure methods, e.g., SCF and FCI.

If you have a specific reason to believe there’s a problem, let us know, and we can investigate.

[sleepy]

this is enough to my problem,thanks a lot