/usr/share/psi4/samples/fnocc1/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 25 | #! Test QCISD(T) for H2O/cc-pvdz Energy
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
e_convergence 1e-10
d_convergence 1e-10
r_convergence 1e-10
basis cc-pvdz
freeze_core true
}
energy('qcisd(t)')
refscf = -76.02141844515494 #TEST
refqcisd = -0.214455072238 #TEST
refqcisdt = -0.217610678343 #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF total energy") #TEST
compare_values(refqcisd, get_variable("QCISD CORRELATION ENERGY"), 8, "QCISD correlation energy") #TEST
compare_values(refqcisdt, get_variable("QCISD(T) CORRELATION ENERGY"), 8, "QCISD(T) correlation energy") #TEST
clean()
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