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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | #! RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab|cd \rangle$)
memory 250 mb
molecule h2o {
o
h 1 0.97
h 1 0.97 2 103.0
}
set {
basis 6-31G**
freeze_core true
}
energy("bccd(t)")
|