CCL:G: G03: selecting particular CASSCF configurations

["Jeff Woodford" <jwoodfor!^!eou.edu>]

 Sent to CCL by: "Jeff Woodford" [jwoodfor*o*eou.edu]
 All:
 I am attempting to perform an (8,8) CASSCF calculation on pentalene using
 the pi system as the active space.  Essentially I'm trying to duplicate the
 results of Robb et al. in Mol. Phys. 100, 1735 (2002).  What I'd like to do
 is to select only certain configurations by spatial symmetry type according
 to its irreducible representation, and I'm having a difficult time with it.
 The G03 documentation isn't clear at all how this may be performed.  I'm
 able to calculate the correct CASSCF energy using the entire configuration
 list so I know I've selected the correct active space.  Could anyone
 provide
 some insight as to how this may be accomplished?  Thanks in advance!
 -Jeff
 Jeffrey N. Woodford
 Associate Professor of Chemistry
 Eastern Oregon University
 Tel: 541-962-3321
 Fax: 541-962-3873