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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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | #! 6-31G** H2O Test CISD Energy Point
refnuc = 8.8046866186391 #TEST
refscf = -76.0172965552830 #TEST
refci = -76.2198474486342 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
# Perform a detci calc using helper function
set {
basis 6-31G**
hd_avg hd_kave
qc_module detci
}
thisenergy = energy('cisd')
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "[1] Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "[1] SCF energy") #TEST
compare_values(refci, thisenergy, 7, "[1] CISD energy") #TEST
compare_values(refcorr, get_variable("CISD CORRELATION ENERGY"), 7, "[1] CISD correlation energy") #TEST
clean()
# Perform same detci calc setting all options explicitly
set {
wfn detci
basis 6-31G**
}
set detci {
hd_avg hd_kave
ex_level 2
}
thisenergy = energy('detci')
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "[2] Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "[2] SCF energy") #TEST
compare_values(refci, thisenergy, 7, "[2] CISD energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "[2] CISD correlation energy") #TEST
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