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! EXAM 16.
! ROHF/GVB on Si 3-P state, using Gordon's 6-31G basis.
!
! The purpose of this example is two-fold, namely to
! show off the open shell capabilities of the GVB code,
! and to emphasize that the 6-31G basis for Si in GAMESS
! is Mark Gordon's version. The basis stored in GAMESS is
! completely optimized, whereas Pople's uses the core from
! from a 6-21G set, reoptimizing only the -31G part.
! The energy from Pople's basis would be only -288.828405.
!
! Jacobi diagonalization is intrinsically slow, but in this
! case results in pure subspecies in degenerate p irreps.
! In fact, these may be labeled in the highest Abelian
! subgroup of the atomic point group Kh.
!
! The FINAL energy is -288.8285729745 after 7 iterations.
!
$CONTRL SCFTYP=GVB MULT=3 $END
$SYSTEM TIMLIM=1 KDIAG=3 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$DATA
Si...3-P term...ROHF in full Kh symmetry
Dnh 2

Silicon 14.
$END
$GUESS GUESS=HUCKEL $END
$SCF NCO=6 NSETO=1 NO=3 COUPLE=.TRUE.
F(1)=1.0, 0.333333333333333
ALPHA(1)=2.0, 0.66666666666667, 0.16666666666667
BETA(1)=-1.0, -0.33333333333333, -0.16666666666667
$END