/usr/share/doc/psi4/examples/cc17.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 18 19 20 | #! Single point energies of multiple excited states with EOM-CCSD
memory 250 mb
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference uhf
basis cc-pVDZ
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-ccsd')
|