/usr/share/psi4/samples/fnocc3/test.in 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 | #! Test FNO-QCISD(T) computation
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis aug-cc-pvdz
freeze_core true
nat_orbs true
occ_tolerance 1e-4
e_convergence 1e-10
d_convergence 1e-10
r_convergence 1e-10
}
energy('qcisd(t)')
refqcisd = -76.267121113654 #TEST
refqcisdt = -76.272102955182 #TEST
compare_values(refqcisd, get_variable("QCISD TOTAL ENERGY"), 9, "FNO-QCISD total energy") #TEST
compare_values(refqcisdt, get_variable("QCISD(T) TOTAL ENERGY"), 9, "FNO-QCISD(T) total energy") #TEST
clean()
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