/usr/share/psi4/samples/cc18/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 | #! RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
molecule hof {
O -0.947809457408 -0.132934425181 0.000000000000
H -1.513924046286 1.610489987673 0.000000000000
F 0.878279174340 0.026485523618 0.000000000000
unit bohr
noreorient
}
set {
basis cc-pVDZ
}
property('ccsd', properties=['polarizability'])
refnuc = 46.780362058359806 #TEST
refscf = -174.41843300162472 #TEST
refccsd = -0.368843103062227 #TEST
reftotal = -174.787276104686754 #TEST
compare_values(refnuc, hof.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 8, "CCSD correlation energy") #TEST
compare_values(reftotal, get_variable("Current energy"), 8, "CCSD total energy") #TEST
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