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| nuclear-electronic_orbital_method [2024/01/29 13:29] – [Bibliography] rmatalhaseck | nuclear-electronic_orbital_method [2024/10/25 16:09] (current) – remove link to basis.php may |
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| 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. |
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| 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. |
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| {df-neo-rhf,maxdis=10,maxit=1000,df_basis=elefit | {df-neo-rhf,maxdis=10,maxit=1000,df_basis=elefit |
| neoit,100 | |
| neothre,1.d-6 | |
| neothrie,1.d-8 | |
| neothrin,1.d-8 | |
| neothrd,1.d-8 | |
| neothrg,1.d-8 | |
| neoatden | neoatden |
| neomixbas | neomixbas |
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| {df-neo-rhf,maxdis=10,maxit=500,df_basis=cc-pvdz | {df-neo-rhf,maxdis=10,maxit=500,df_basis=cc-pvdz |
| neoit,100 | |
| neothre,1.d-6 | |
| neothrie,1.d-8 | |
| neothrin,1.d-8 | |
| neothrd,1.d-8 | |
| neothrg,1.d-8 | |
| adaptive | adaptive |
| adthres,1.d-5 | adthres,1.d-5 |