%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Mk-MRCCSD single point. O2 triplet sigma minus state described using
% the Ms = 0 component of the triplet.  Uses ROHF triplet orbitals.
% E(Mk-MRCCSD) = -150.108419685404442 Eh
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

psi: (
  wfn             = psimrcc                 % Execute PSIMRCC
  reference       = rohf                    % ROHF Reference
  label           = "O2 3 Sigma minus cc-pVTZ"
  jobtype         = sp                      % Single-point
  dertype         = none
  multp           = 3
  docc            = (3 0 0 0 0 2 1 1)       % Doubly occupied MOs in the reference 
  active          = (0 0 1 1 0 0 0 0)       % Singly occupied MOs in the reference 
  basis           = cc-pVTZ
  zmat= (
    O
    O 1 1.19865141
  )
  convergence    = 14                       % Converge to 10^-12 Eh
)

mrcc:(
  corr_wfn         = ccsd                   % Do Mk-MRCCSD 
  frozen_docc      = (1 0 0 0 0 1 0 0)      % Frozen MOs
  restricted_docc  = (2 0 0 0 0 1 1 1)      % Doubly occupied MOs
  active           = (0 0 1 1 0 0 0 0)      % Active MOs
  frozen_uocc      = (0 0 0 0 0 0 0 0)      % Frozen virtual MOs
  multp            = 1                      % Select the Ms = 0 component
  wfn_sym          = B1g                    % Select the B1g state
)
