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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 | #! ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the
#! CN radical, with Cartesian input.
molecule CN {
units bohr
0 2
C 0.000000000000 0.000000000000 1.195736583480
N 0.000000000000 0.000000000000 -1.024692078304
}
set {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd')
refnuc = 18.91526655319571 #TEST
refscf = -92.195556565277684 #TEST
refccsd = -0.281346262229454 #TEST
reftotal = -92.476902827507075 #TEST
compare_values(refnuc, CN.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 7, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 7, "CCSD contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 7, "Total energy") #TEST
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