/usr/share/psi4/samples/cc22/input.dat is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B@@1$ CH2.
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference rohf
basis DZ
roots_per_irrep [1, 0, 0, 1]
}
energy('eom-ccsd')
|