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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 | #! Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton,
#! IJQC 98, 601-611 (1998).
molecule h2o {
0 1
O 0.000000000000 0.000000000000 -0.146874550000
H 0.000000000000 1.894076960000 1.165502580000
H 0.000000000000 -1.894076960000 1.165502580000
units bohr
}
set {
basis "cc-pVDZ"
r_convergence 13
d_convergence 13
e_convergence 13
reference rhf
}
energy('ccsd(at)')
escf = -75.930810791060466 #TEST
eccsd = -76.164158766102886 #TEST
eccsd_at = -76.168878167078262 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(eccsd, get_variable("CCSD TOTAL ENERGY"), 7, "CCSD energy") #TEST
compare_values(eccsd_at, get_variable("CCSD(AT) TOTAL ENERGY"), 7, "a-CCSD(T) energy") #TEST
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