This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision |
| nuclear-electronic_orbital_method [2024/01/29 13:45] – removed explicit mention of NEO thresholds in a few examples rmata | nuclear-electronic_orbital_method [2024/10/25 16:09] (current) – remove link to basis.php may |
|---|
| </code> | </code> |
| |
| The electronic basis set can be freely chosen from the [[https://www.molpro.net/info/basis.php|Molpro basis set library]]. At the current stage no user defined mixed basis sets are possible within the NEO programs. | The electronic basis set can be freely chosen from the Molpro basis set library. At the current stage no user defined mixed basis sets are possible within the NEO programs. |
| |
| The nuclear basis set is defined via the **''nucbas''** keyword. The default basis for nuclear basis sets must be defined in every case as the **''neo-basis''**. Afterwards, the selected NEO centers can be assigned with the desired basis set. It is highly recommended to use the specifically tailored [[https://doi.org/10.1063/5.0009233|PB basis sets]] for multicomponent methods developed by Hammes-Schiffer and coworkers. Note that all NEO centers need to be assigned individually with the same basis set. | The nuclear basis set is defined via the **''nucbas''** keyword. The default basis for nuclear basis sets must be defined in every case as the **''neo-basis''**. Afterwards, the selected NEO centers can be assigned with the desired basis set. It is highly recommended to use the specifically tailored [[https://doi.org/10.1063/5.0009233|PB basis sets]] for multicomponent methods developed by Hammes-Schiffer and coworkers. Note that all NEO centers need to be assigned individually with the same basis set. |