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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 | #! ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical,
#! with Z-matrix input.
molecule CN {
0 2
C
N 1 R
R = 1.175
}
set {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
ao_basis disk
delete_tei false
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
enuc = 18.91527043470638 #TEST
escf = -92.19555660616878 #TEST
eccsd = -0.28492292236582 #TEST
e_t = -0.01406303578471 #TEST
etotal = -92.49454256431926 #TEST
compare_values(enuc, CN.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(escf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
compare_values(eccsd, get_variable("CCSD correlation energy"), 9, "CCSD contribution") #TEST
compare_values(e_t, get_variable("(T) correction energy"), 9, "(T) contribution") #TEST
compare_values(etotal, get_variable("Current energy"), 9, "Total energy") #TEST
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