/usr/share/doc/bagel/examples/cuh2_ecp_hf.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 | { "bagel" : [
{
"title" : "molecule",
"basis" : "lanl2dz-ecp",
"df_basis" : "svp-jkfit",
"angstrom" : "true",
"geometry" : [
{ "atom" : "Cu", "xyz" : [ 0.000000, 0.000000, 0.000000]},
{ "atom" : "H", "xyz" : [ 0.000000, 0.000000, -1.560000],
"basis" : "cc-pvtz"},
{ "atom" : "H", "xyz" : [ 0.000000, 0.000000, 1.560000],
"basis" : "cc-pvtz"}
]
},
{
"charge" : "-1",
"title" : "hf",
"thresh" : 1.0e-10
}
]}
|