/usr/share/doc/psi4/examples/scf5.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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 | #! Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
memory 250 mb
#Ensure that the checkpoint file is always nuked
psi4_io.set_specific_retention(32,False)
molecule singlet_o2 {
0 1
O
O 1 1.2
units angstrom
}
molecule triplet_o2 {
0 3
O
O 1 1.2
units angstrom
}
singlet_o2.update_geometry()
triplet_o2.update_geometry()
activate(singlet_o2)
set globals {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
guess core
print 2
}
set scf reference rhf
set scf scf_type pk
E = energy('scf')
set scf scf_type direct
E = energy('scf')
set scf scf_type out_of_core
E = energy('scf')
set scf scf_type df
E = energy('scf')
set scf reference uhf
set scf scf_type pk
E = energy('scf')
set scf scf_type direct
E = energy('scf')
set scf scf_type out_of_core
E = energy('scf')
set scf scf_type df
E = energy('scf')
set scf reference cuhf
set scf scf_type pk
E = energy('scf')
set scf scf_type direct
E = energy('scf')
set scf scf_type out_of_core
E = energy('scf')
set scf scf_type df
E = energy('scf')
activate(triplet_o2)
set globals {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
guess core
print 2
}
set scf reference uhf
set scf scf_type pk
E = energy('scf')
set scf scf_type direct
E = energy('scf')
set scf scf_type out_of_core
E = energy('scf')
set scf scf_type df
E = energy('scf')
clean()
set scf reference rohf
set scf scf_type pk
E = energy('scf')
clean()
set scf scf_type direct
E = energy('scf')
clean()
set scf scf_type out_of_core
E = energy('scf')
clean()
set scf scf_type df
E = energy('scf')
clean()
set scf reference cuhf
set scf scf_type pk
E = energy('scf')
clean()
set scf scf_type direct
E = energy('scf')
clean()
set scf scf_type out_of_core
E = energy('scf')
clean()
set scf scf_type df
E = energy('scf')
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