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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 | #! RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab|cd \rangle$)
molecule h2o {
o
h 1 0.97
h 1 0.97 2 103.0
}
set {
basis 6-31G**
freeze_core true
}
energy("bccd(t)")
escf = -76.021997876298414 #TEST
ebccd = -76.228456597086762 #TEST
ebccd_t = -76.231452929871523 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 6, "SCF energy") #TEST
compare_values(ebccd, get_variable("CCSD TOTAL ENERGY"), 6, "B-CCD energy") #TEST
compare_values(ebccd_t, get_variable("CCSD(T) TOTAL ENERGY"), 6, "B-CCD(T) energy") #TEST
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