/usr/share/doc/psi4/examples/dft1.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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 | #! 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 2
basis sto-3g
guess core
scf_type direct
dft_spherical_points 302
dft_radial_points 99
reference rks
}
set dft_functional b88_x
V11 = energy('scf')
set dft_functional b3lyp
V12 = energy('scf')
set dft_functional wB97
set dft_omega 0.4
V13 = energy('scf')
set dft_functional wB97X
set dft_omega 0.3
V14 = energy('scf')
set reference uks
set dft_functional b88_x
V21 = energy('scf')
set dft_functional b3lyp
V22 = energy('scf')
set dft_functional wB97
set dft_omega 0.4
V23 = energy('scf')
set dft_functional wB97X
set dft_omega 0.3
V24 = energy('scf')
molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
# Must be reset in each new molecule
set dft_functional b88_x
V31 = energy('scf')
set dft_functional b3lyp
V32 = energy('scf')
set dft_functional wB97
set dft_omega 0.4
V33 = energy('scf')
set dft_functional wB97X
set dft_omega 0.3
V34 = energy('scf')
molecule h2om {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
set dft_functional b88_x
V41 = energy('scf')
set dft_functional b3lyp
V42 = energy('scf')
set dft_functional wB97
set dft_omega 0.4
V43 = energy('scf')
set dft_functional wB97X
set dft_omega 0.3
V44 = energy('scf')
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