/usr/share/doc/bagel/examples/benzene_sto3g_asd-ras_stack.json is in bagel 0.0~git20170109-1.
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 | { "bagel" : [
{
"title" : "molecule",
"symmetry" : "C1",
"basis" : "sto-3g",
"df_basis" : "svp",
"angstrom" : false,
"cartesian" : false,
"geometry" : [
{"atom" :"C", "xyz" : [ 0.00000000000000, 0.00000000000000, 2.64112304663605] },
{"atom" :"C", "xyz" : [ 2.28770766388446, 0.00000000000000, 1.32067631141874] },
{"atom" :"C", "xyz" : [ 2.28770047235649, 0.00000000000000, -1.32071294538560] },
{"atom" :"C", "xyz" : [ 0.00000000000000, 0.00000000000000, -2.64114665444819] },
{"atom" :"C", "xyz" : [ -2.28770047235649, 0.00000000000000, -1.32071294538560] },
{"atom" :"C", "xyz" : [ -2.28770766388446, 0.00000000000000, 1.32067631141874] },
{"atom" :"H", "xyz" : [ 4.07221260176630, 0.00000000000000, 2.35164689765998] },
{"atom" :"H", "xyz" : [ 4.07221517814719, 0.00000000000000, -2.35163163881380] },
{"atom" :"H", "xyz" : [ 0.00000000000000, 0.00000000000000, -4.70191324441092] },
{"atom" :"H", "xyz" : [ -4.07221517814719, 0.00000000000000, -2.35163163881380] },
{"atom" :"H", "xyz" : [ -4.07221260176630, 0.00000000000000, 2.35164689765998] },
{"atom" :"H", "xyz" : [ 0.00000000000000, 0.00000000000000, 4.70197960246451] }
]
},
{
"title" : "hf"
},
{
"title" : "dimerize",
"angstrom" : true,
"translate" : [0.0, 4.0, 0.0],
"dimer_active" : [17, 20, 21, 22, 23, 24],
"hf" : {
"thresh" : 1.0e-12
},
"localization" : {
"max_iter" : 50,
"thresh" : 1.0e-8
}
},
{
"title" : "asd",
"method" : "ras",
"store_matrix" : true,
"space" : [
{ "charge" : 0, "spin" : 0, "nstate" : 3},
{ "charge" : 0, "spin" : 2, "nstate" : 3},
{ "charge" : 1, "spin" : 1, "nstate" : 2},
{ "charge" :-1, "spin" : 1, "nstate" : 2}
],
"restricted" : [ {
"orbitals" : [2, 2, 2],
"max_holes" : 2,
"max_particles" : 2
} ],
"ras" : {
"thresh" : 1.0e-6,
"nguess" : 50
},
"models" : {
"subblocks" : [ { "spins" : [2, 0], "charges" : [0, 0], "nstates" : 1 },
{ "spins" : [0, 2], "charges" : [0, 0], "nstates" : 1 } ]
},
"charge" : 0,
"spin" : 2,
"nstates" : 1
}
]}
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