input.dat

#! CC3(UHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996)

molecule h2o {
 units bohr
 1 2
 O 0.0  0.00000000 -0.00900000
 H 0.0 -1.51526300 -1.05889800
 H 0.0  1.51526300 -1.05889800
}

set {
 reference uhf
 basis cc-pVDZ
 docc [3, 0, 0, 1]
 socc [0, 0, 1, 0]
}

energy("cc3")