Hello,
If I compare the output of a simple ASCI calculation (see below), there are some minuses (not a global one) I wouldn’t see if I would run the same calculation in pyscf. How is the ordering done in ASCI in Qchem? Is it alpha alpha alpha … beta beta beta … or alpha beta alpha beta …? And how are the spatial orbitals ordered?
Thanks!
0 8 2 2
7.102240777723071e-01 22000000
6.195837282449450e-01 20200000
-2.298001238853890e-01 02200000
-1.978920959370308e-01 20020000
6.854380745829958e-02 u02d0000
6.854380745829898e-02 d02u0000
-5.697875443157945e-02 d20u0000
-5.697875443157923e-02 u20d0000
4.381050376091247e-02 200d000u
4.381050376091241e-02 200u000d
Cheers,
Michael