/usr/share/psi4/samples/rasci-c2-active/input.dat is in psi4-data 1:1.1-5.
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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 40 | #! 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
molecule c2 {
C
C 1 1.25
}
set {
wfn detci
guess gwh
basis cc-pVDZ
e_convergence 10
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()
revoke_global_option_changed("ACTIVE")
# The following is an alternative way of specifying exactly the same CI
set {
wfn detci
basis cc-pVDZ
restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
restricted_uocc [4, 1, 2, 2, 1, 4, 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')
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