/usr/share/psi4/samples/cc1/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 | #! RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
molecule h2o {
O
H 1 0.97
H 1 0.97 2 103.0
}
set {
basis 6-31G**
}
optimize('ccsd')
refnuc = 9.1654609427539 #TEST
refscf = -76.0229427274435 #TEST
refccsd = -0.20823570806196 #TEST
reftotal = -76.2311784355056 #TEST
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 5, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 4, "CCSD contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 7, "Total energy") #TEST
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