You can find in this repository all the G2 Test set molucule info. Like:
- Geometries (Experimental, MP2, ...)
- Energies (With many method and atomization one)
- Zpe (from NIST, and for all calcul)
- etc.
##Dependency
- Python >2.7
- Plot.ly (Optional)
##Demonstration
(For a beter quality see the Source)
##Usage
Scemama.py
is usefull for Create Input and for Running Amazing jobSchindler.py
if you want somme List (List of run, etc.)Caffarel.py
is the script to run if you want some Number!Vladimir.py
if you want to Put_In result in the database.