/usr/share/psi4/samples/cisd-sp-2/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 | #! 6-31G** H2O Test CISD Energy Point
refnuc = 8.8046866186391 #TEST
refscf = -76.0172965552830 #TEST
refci = -76.2198474486343 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
hd_avg hd_kave
icore 2
qc_module detci
}
thisenergy = energy('cisd')
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "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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