/usr/share/psi4/samples/fci-h2o-fzcv/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 26 27 | #! 6-31G H2O Test FCI Energy Point
refnuc = 9.2342185209120 #TEST
refscf = -75.985323665263 #TEST
refci = -76.0996220351809 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O .0000000000 .0000000000 -.0742719254
H .0000000000 -1.4949589982 -1.0728640373
H .0000000000 1.4949589982 -1.0728640373
units bohr
}
set {
basis 6-31G
frozen_docc = [1, 0, 0, 0]
frozen_uocc = [1, 0, 0, 0]
}
thisenergy = energy('fci')
# 7 digits on CI seems ok, but we may need to back it down to 6 later #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(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
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