# 
# Example of state-averaged CASSCF for the C2 molecule
# see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)
#


molecule {
C
C 1 1.20
}

set {
  basis 6-31G*
  reference rhf
  docc            [2, 0, 0, 0, 0, 2, 1, 1]
  restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
  active          [2, 0, 1, 1, 0, 2, 1, 1]
}

#
# This input also serves as an example of the filter guess capability
# of DETCI, which is for advanced users only.  Normal SA-CASSCF computations
# do not typically need the filter guess lines.
# 
# The filter guess stuff below is used to filter out the delta state
# of C2, which in the D2H computational subgroup appears as a 1A1 state
# just like the two sigma states we're interested in.  We only want the
# two lowest sigma states, so we filter out all CI roots that don't look
# like sigma states.  For a sigma state, the determinants (56 56) and
# (66 66) [see below] must appear with the same sign.  As shown in the
# output, these determinants are
#
#    1   -0.626186  (   66,   66)  2Ag X  3Ag X  2B1uX  1B3uX
#    2   -0.626186  (   56,   56)  2Ag X  3Ag X  2B1uX  1B2uX
#
# Of course the numbering (56 56) and (66 66) is particular to this
# calculation and phase relationships between determinants for particular
# states needs to be figured out by hand and checked vs a test calculation
# before the appropriate information can be input for a filter_guess
# calculation.  For more information see the article mentioned at the
# top of this file.
#

set detci {
  num_roots 2
  filter_guess True
  filter_guess_sign 1
  filter_guess_det1 [56, 56]
  filter_guess_det2 [66, 66]
  avg_states [1, 2]
  calc_s_squared True
}



casscf_energy = energy('casscf')

compare_values(-75.604189247182, casscf_energy, 6, 'CASSCF Energy')

