LCPQ/EMSL_Basis_Set_Exchange_Local
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Thomas Applencourt 2015-03-17 17:43:54 +01:00
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@ -5,7 +5,7 @@ EMSL_Basis_Set_Exchange_Local
Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API. Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.
* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website. Currently avalaible format are : * Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website. Currently avalaible format are :
* Currently available are : Gamess-us, Gaussian94 and NEWCHEM; * Gamess-us, Gaussian94 and NEWCHEM;
* API for scripting; * API for scripting;
* Quick local access without delay; * Quick local access without delay;
* Only need [Python](https://www.python.org/) * Only need [Python](https://www.python.org/)
@ -71,7 +71,7 @@ For now we can only parse `Gamess-us, Gaussian94 and NEWCHEM` (Thanks to @mattb
I realy simple. Just read the few explanation bellow. I realy simple. Just read the few explanation bellow.
You just need to provide a function who will split the basis data who containt all the atoms in atom only. You just need to provide a function who will split the basis data who containt all the atoms in atom only tuple.
Sommething like this: Sommething like this:
```python ```python