/usr/share/psi/samples/dft-pbe0-2/input.dat is in psi4-data 1:0.3-5.
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 | #! Internal match to psi4, test to match to literature values in litref.in/litref.out
molecule water {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
}
set basis aug-cc-pvdz
set reference rks
set scf_type out_of_core
set freeze_core true
set dft_radial_points 99
set dft_spherical_points 302
e_dhdft = energy('pbe0-2')
print_variables()
clean()
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