/usr/share/psi4/samples/dcft-grad4/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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | #! Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
ref_grads = [
[ 0.000000000000, 0.000000000000, -0.037277060707],
[ 0.000000000000, 0.000000000000, 0.037277060707]
]
ref = psi4.Matrix(2, 3)
ref.set(ref_grads)
molecule O2 {
symmetry d2h
0 3
O
O 1 R
R = 1.230
}
set {
e_convergence 8
r_convergence 8
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
df_basis_dcft cc-pvtz-ri
reference uhf
scf_type df
dcft_type df
diis_start_convergence 1e-1
diis_min_vecs 1
}
grad = gradient('dcft')
clean()
|