/usr/share/psi4/samples/dcft-grad3/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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | #! Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
ref_vals_aonone = [
[ 0.000000000000, 0.000000000000, -0.087812168179],
[ 0.000000000000, 0.000000000000, 0.087812168179],
[ 0.000000000000, -0.074677395781, 0.046776131677],
[ 0.000000000000, 0.074677395781, 0.046776131677],
[ 0.000000000000, 0.074677395781, -0.046776131677],
[ 0.000000000000, -0.074677395781, -0.046776131677]
]
ref_aonone = psi4.Matrix(6, 3)
ref_aonone.set(ref_vals_aonone)
molecule c2h4{
symmetry d2h
0 1
C
C 1 RCC
H 1 RCH 2 AHCC
H 1 RCH 2 AHCC 3 D1
H 2 RCH 1 AHCC 4 D2
H 2 RCH 1 AHCC 4 D1
RCC = 1.35
RCH = 1.00
AHCC = 120.0
D1 = 180.0
D2 = 0.0
}
set {
basis cc-pvdz
dcft_type df
df_basis_dcft cc-pvdz-ri
dcft_guess mp2
algorithm simultaneous
dcft_functional odc-12
diis_min_vecs 1
diis_start_convergence 1.0E-1
r_convergence 1.0E-10
maxiter 50
}
set reference rhf
set ao_basis none
grad = gradient('dcft')
clean()
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