What exactly are the "unresolved issues" that make the i8 build "less stable" than the i4 build?
This following has been driving me crazy:
*******
Geometry input for large molecule, C2v symmetry, two states 3B1 followed by 1A1 MCSCF
basis=vdz
rhf;
wf,140,2,2
occ,31,17,16,7
multi;
occ,140,31,17,16,7 !Essentially an ROHF calc using Multi code to show that it works,
closed,140,30,16,16,7 ! and it does.
multi;
wf,140,1,0 ! 1A1 singlet state at singlet geometry
occ,31,17,16,7 ! two electron/two orbital CAS; FAILS HERE!
closed,30,16,16,7
RS2;
Molpro does not read the OCC and CLOSED cards correctly and instead crashes with the error
"Too many active orbitals"
Number of closed orbitals: 20 ( # of core orbs in each sym)
Number of active orbitals: 96 ( " ) **********
This is the full valence space and clearly not indicated in the input!!!
Any information on this is greatly appreciated!
Andrew
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Andrew S. Ichimura, Assistant Professor Department of Chemistry and Biochemistry San Francisco State University 1600 Holloway Ave. San Francisco, CA 94132 Tel: 415-405-0721 Fax: 415-338-2384 [EMAIL PROTECTED]
