/usr/share/doc/psi4/examples/cc12.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 | #! Single point energies of multiple excited states with EOM-CCSD
memory 250 mb
molecule h2o {
O
H 1 0.9
H 1 0.9 2 104.0
}
set {
basis cc-pVDZ
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-ccsd')
|