/usr/share/psi4/samples/cisd-h2o-clpse/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 28 29 30 31 32 | #! 6-31G** H2O Test CISD Energy Point with subspace collapse
refnuc = 8.804686618639053 #TEST
refscf = -76.01729655528302 #TEST
refci = -76.2198474493046 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
qc_module detci
}
set detci {
guess_vector = UNIT
r_convergence = 5
max_num_vecs = 4
collapse_size = 2
}
thisenergy = energy('cisd')
# 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("CISD CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
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