/usr/share/doc/psi4/examples/dcft4.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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 | #! DCFT calculation for the HF+ using DC-06 functional. This performs both
#! two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation.
#! Four-virtual integrals are first handled in the MO Basis for the first two energy computations.
#! In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for
#! four-virtual case is avoided.
#! The computation is then repeated using the DC-12 functional with the same algorithms.
memory 250 mb
# ODC-13
molecule HF {
1 2
H
F 1 R
R = 1.000
}
set globals {
r_convergence 12
d_convergence 12
ao_basis none
algorithm twostep
basis sto-3g
qc_coupling true
reference uhf
}
#DC-06
set dcft_functional dc-06
energy('dcft')
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm twostep
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')
set ao_basis disk
set algorithm qc
set qc_type twostep
energy('dcft')
#DC-12
set dcft_functional dc-12
set ao_basis none
set algorithm twostep
energy('dcft')
set ao_basis disk
set algorithm twostep
energy('dcft')
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
#ODC-06
set dcft_functional odc-06
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')
#ODC-12
set dcft_functional odc-12
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
#ODC-13
set dcft_functional odc-13
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
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