Hessian

The Hessian matrix, in mass-weighted coordinates, is used to evaluate prefactors in hamonic transition state theory rate calculations.

Configuration

[Hessian]

pydantic model eon.schema.HessianConfig

Show JSON schema

{
   "title": "HessianConfig",
   "type": "object",
   "properties": {
      "atom_list": {
         "anyOf": [
            {
               "type": "string"
            },
            {
               "items": {
                  "type": "integer"
               },
               "type": "array"
            }
         ],
         "default": "All",
         "description": "The atoms that will be displaced in the calculation of the Hessian: a comma delimited list of atom indices, e.g. 0,1,2. Default is 'All'.",
         "title": "Atom List"
      },
      "zero_freq_value": {
         "default": 1e-06,
         "description": "The value assigned to zero frequencies.",
         "title": "Zero Freq Value",
         "type": "number"
      }
   }
}

Config:

• use_attribute_docstrings: bool = True

Fields:

• atom_list (str | list[int])

• zero_freq_value (float)

field atom_list: str | list[int] = 'All'

The atoms that will be displaced in the calculation of the Hessian: a comma delimited list of atom indices, e.g. 0,1,2. Default is ‘All’.

field zero_freq_value: float = 1e-06

The value assigned to zero frequencies.

References