#! 6-31G* C2 Test RASCI Energy Point, testing two different ways of
#! specifying the active space, either with the ACTIVE keyword, or
#! with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC

memory 250 mb


molecule c2 {
  C
  C 1 1.25
}

set globals {
  wfn detci
  basis 6-31G*
  d_convergence 10
  restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
  active          [2, 0, 1, 1, 0, 2, 1, 1]
}

thisenergy = energy('detci')


clean()


# The following is an alternative way of specifying exactly the same CI
set globals {
  wfn detci
  basis 6-31G*
  restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
  restricted_uocc [5, 1, 2, 2, 1, 5, 2, 2]
  ras1            [1, 0, 0, 0, 0, 1, 1, 1]
  ras2            [1, 0, 1, 1, 0, 1, 0, 0]
  ex_level 2
  val_ex_level 6
}

thisenergy = energy('detci')


