/usr/share/psi/samples/cc5a/input.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 21 22 23 24 25 26 27 28 | #! RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
memory 250 mb
molecule C4NH4 {
-1 1
C 0.00000000 0.00000000 2.13868804
N 0.00000000 0.00000000 4.42197911
C 0.00000000 0.00000000 -0.46134192
C -1.47758582 0.00000000 -2.82593059
C 1.47758582 0.00000000 -2.82593059
H -2.41269553 -1.74021190 -3.52915989
H -2.41269553 1.74021190 -3.52915989
H 2.41269553 1.74021190 -3.52915989
H 2.41269553 -1.74021190 -3.52915989
units bohr
}
set globals {
docc [10, 1, 4, 3]
basis cc-pVDZ
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
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