/usr/share/psi/samples/cc33/input.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | #! CC3(UHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996)
memory 250 mb
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")
|