#! Mk-MRPT2 single point. $^1A@@1$ F2 state described using
#! the Ms = 0 component of the singlet.  Uses TCSCF singlet orbitals.

memory 250 mb


molecule ch2 {
  0 1
  F
  F 1 2.668160815054

  units au
}

set {
  basis cc-pvdz
  e_convergence 10
  d_convergence 10
  r_convergence 10
}

set mcscf {
  reference       twocon
  docc            [2,0,1,1,0,2,1,1]      # Doubly occupied MOs
  socc            [1,0,0,0,0,1,0,0]      # Singly occupied MOs
}


set psimrcc {
  corr_wfn        pt2                    # Do Mk-MRPT2 
  frozen_docc     [1,0,0,0,0,1,0,0]      # Frozen MOs
  restricted_docc [1,0,1,1,0,1,1,1]      # Doubly occupied MOs
  active          [1,0,0,0,0,1,0,0]      # Active MOs
  frozen_uocc     [0,0,0,0,0,0,0,0]      # Frozen virtual MOs
  corr_multp      1                      # Select the Ms = 0 component
  wfn_sym         Ag                     # Select the Ag state
}

energy('psimrcc')
