/usr/share/psi/samples/cc45/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 | #! RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
memory 250 mb
molecule h2o {
0 1
H
O 1 0.9
H 2 0.9 1 104.0
}
set {
basis "cc-pVDZ"
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-cc2')
|