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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | #! UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ )
memory 250 mb
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference = uhf
basis cc-pVDZ
freeze_core true
}
energy("bccd(t)")
|