/usr/share/psi/samples/cc32/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 | #! CC3/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996)
memory 250 mb
molecule h2o {
units bohr
O 0.0 0.00000000 -0.00900000
H 0.0 -1.51526300 -1.05889800
H 0.0 1.51526300 -1.05889800
}
set {
basis cc-pVDZ
}
energy("cc3")
|