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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | #! CC2(RHF)/cc-pVDZ energy of H2O.
# H2O Re geom from Olsen et al., JCP 104, 8007 (1996)
molecule h2o {
0 1
O 0.0 0.00000000 -0.00900000
H 0.0 -1.51526300 -1.05889800
H 0.0 1.51526300 -1.05889800
units bohr
}
set {
basis "cc-pVDZ"
}
energy('cc2')
|