/usr/share/doc/bagel/examples/ch2_sto3g_meci_opt.json is in bagel 1.1.0-1.
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 | { "bagel" : [
{
"title" : "molecule",
"basis" : "sto-3g",
"df_basis" : "svp-jkfit",
"geometry" : [
{ "atom" : "C", "xyz" : [ -7.866971, 5.313377, -0.592330 ] },
{ "atom" : "H", "xyz" : [ -8.357249, 3.395294, -0.361773 ] },
{ "atom" : "H", "xyz" : [ -7.821773, 7.081184, -1.494701 ] }
]
},
{
"title" : "optimize",
"opttype" : "meci",
"target" : 0,
"target2" : 1,
"maxstep" : 0.01,
"method" : [ {
"title" : "casscf",
"nstate" : 2,
"nclosed" : 3,
"nact" : 2
} ]
}
]}
|