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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% 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
)
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