/usr/share/psi4/samples/ao-dfcasscf-sp/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
df_basis_scf cc-pvdz-jkfit
reference rhf
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
scf_type df
mcscf_type ao
}
casscf_energy = energy('casscf')
|