/usr/share/psi4/samples/dfcasscf-sa-sp/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Example of state-averaged CASSCF for the C2 molecule
molecule butadiene {
0 1
H 1.080977 -2.558832 0.000000
H -1.080977 2.558832 0.000000
H 2.103773 -1.017723 0.000000
H -2.103773 1.017723 0.000000
H -0.973565 -1.219040 0.000000
H 0.973565 1.219040 0.000000
C 0.000000 0.728881 0.000000
C 0.000000 -0.728881 0.000000
C 1.117962 -1.474815 0.000000
C -1.117962 1.474815 0.000000
units angstrom
}
set {
reference RHF
restricted_docc [7, 0, 0, 6]
active [0, 2, 2, 0]
mcscf_type df
basis sto-3g
num_roots 2
avg_states [0, 1]
}
casscf_energy = energy('casscf')
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