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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 | #! ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical
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]
freeze_core = true
}
energy('ccsd')
enuc = 18.91527043470638 #TEST
escf = -92.19555660616889 #TEST
eccsd = -0.28134621116616 #TEST
etotal = -92.47690281733487 #TEST
compare_values(enuc, CN.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(escf, get_variable("SCF total energy"), 7, "SCF energy") #TEST
compare_values(eccsd, get_variable("CCSD correlation energy"), 7, "CCSD contribution") #TEST
compare_values(etotal, get_variable("Current energy"), 7, "Total energy") #TEST
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