Open shell singlets follow-up

[David Heisterberg <djh at.at ccl.net>]

 I posted a question recently about problems running open shell singlets
 in Gamess using GVB.  Nikita Matsunaga of Iowa State suggested doing the
 same calculation via MCSCF.  That's something I'll be doing later, but
 for now I'd still like a Fock matrix approach.
 To that end I've found that Cadpac has an excellent and easy-to-use
 Generalized SCF.  For a particular system I'm interested in, Mo2-
 (formate)4 complex, the 1A1g RHF run with 156 basis functions took 59
 seconds on our Cray, the 1A2u open shell singlet run, starting with
 the RHF orbitals, took 438 seconds.  Cadpac's GRHF also handles 2E
 states very well, starting from the appropriate cation or anion
 orbitals.  Analytic 1st and 2nd derivatives are available for GRHF.
 --
 David J. Heisterberg (djh at.at ccl.net)      Gee, it's so beautiful, I gotta
 The Ohio Supercomputer Center           give somebody a sock in the jaw.
 Columbus, Ohio                          -- Little Skippy (Percy Crosby)