/usr/share/psi4/samples/cisd-h2o-clpse/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 19 20 21 22 | #! 6-31G** H2O Test CISD Energy Point with subspace collapse
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
qc_module detci
}
set detci {
guess_vector = UNIT
r_convergence = 5
max_num_vecs = 4
collapse_size = 2
}
thisenergy = energy('cisd')
|