/usr/share/psi4/samples/cc11/test.in 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 19 20 | #! Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
molecule cn {
0 2
C
N 1 R
R = 1.175
}
set {
reference rohf
freeze_core true
ao_basis disk
delete_tei false
guess core
print 2
basis = "cc-pVDZ"
}
energy('ccsd')
|