/usr/share/psi4/samples/cepa2/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! cc-pvdz H2O Test ACPF Energy/Properties
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
dipmom true
print 2
}
energy('acpf')
refnuc = 8.80146552997 #TEST
refscf = -76.02141844515494 #TEST
refacpf = -0.214525653223 #TEST
refDipACPF = 1.94427077135 #TEST
refQdpACPF = -5.78358853279 #TEST
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF energy") #TEST
compare_values(refacpf, get_variable("ACPF CORRELATION ENERGY"), 8, "ACPF correlation energy") #TEST
compare_values(refDipACPF, get_variable("ACPF DIPOLE Z"), 5, "ACPF Z Component of dipole") #TEST
compare_values(refQdpACPF, get_variable("ACPF QUADRUPOLE ZZ"), 5, "ACPF ZZ Component of quadrupole") #TEST
clean()
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