/usr/share/psi4/samples/fnocc2/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 | #! Test G2 method for H2O
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
g_convergence gau_verytight
}
energy('g2')
refg2 = -76.332048079709 #TEST
refgibbs = -76.349644891507 #TEST
compare_values(refg2, get_variable("G2 TOTAL ENERGY"), 8, "G2 energy (0 K)") #TEST
compare_values(refgibbs, get_variable("G2 FREE ENERGY"), 8, "G2 free energy (298 K)") #TEST
clean()
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