ENERGY_UNIT (.param)
Keyword type
String
Description
This keyword specifies the units in which energies will be reported.
The available units and their associated identifiers are:
| Unit | Identifier |
|---|---|
| Hartree | ha |
| Millihartree | mha |
| Electron Volt | ev |
| Milli-electron Volt | mev |
| Rydberg | ry |
| Millirydberg | mry |
| Kilojoules per mole | kj/mol |
| Kilocalories per mole | kcal/mol |
| Joules | j |
| Erg | erg |
| Hertz | hz |
| Megahertz | mhz |
| Gigahertz | ghz |
| Terahertz | thz |
| Wavenumber | cm-1 |
| Kelvin | k |
Default
ev
Example
ENERGY_UNIT : kcal/mol