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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | #! EOM-CCSD/6-31g excited state transition data for water with
#! two excited states per irrep
molecule h2o {
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
basis 6-31g
print 1
roots_per_irrep [2, 2, 2, 2]
}
property('eom-ccsd', properties=['oscillator_strength'])
|