/usr/share/psi/samples/dft2/input.dat is in psi4-data 1:0.3-5.
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 29 30 | #! DFT Functional Test
memory 250 mb
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
print 6
#debug 0
basis sto-3g
guess core
scf_type direct
dft_spherical_points 302
dft_radial_points 100
dft_block_max_points 400
dft_basis_tolerance 1.0E-10
reference rks
}
#set dft_functional b97
V11 = energy('b97-0')
set dft_block_scheme octree
V11 = energy('b97-0')
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