Some keywords in terachem are multiple lines long. For example,
run minimize
$constraint
bond 1 2
bond 3 4
angle 1 2 3
dihedral 12 18 19 13
$end
basis 6-31g
purify no
...
This input should be parsed as
keywords = {
"constraints": {
"bond": ["1 2", "3 4"],
"angle": ["1 2 3"],
"dihedral": ["12 18 19 13"]
},
"purify": "no"
...
}
and then passed to terachem appropriately.
Some keywords in terachem are multiple lines long. For example,
and then passed to terachem appropriately.