/usr/share/doc/psi4/examples/psimrcc-sp1.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | #! Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using
#! the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
memory 250 mb
molecule o2 {
0 3
O
O 1 2.265122720724
units au
}
set {
basis cc-pvtz
e_convergence 10
d_convergence 10
r_convergence 10
}
set mcscf {
reference rohf
# The socc and docc needn't be specified; in this case the code will converge correctly without
docc [3,0,0,0,0,2,1,1] # Doubly occupied MOs
socc [0,0,1,1,0,0,0,0] # Singly occupied MOs
}
set psimrcc {
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
corr_multp 1 # Select the Ms = 0 component
wfn_sym B1g # Select the B1g state
}
energy('psimrcc')
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