Is it possible to write wfn as .molden or .fchk in PSIMRCC? I only get error
E, wfn = energy('psimrcc', return_wfn=True) molden(wfn, 'mycalc.molden')
E, wfn = energy('psimrcc', return_wfn=True) fchk(wfn, 'mycalc.fchk')
I need electronic structure (molden, wfn or wfx file) of 1Σ+g singlet oxygen (second excited state) and 1Δg (first excited state). Is there a better way?
Thank you for your attention