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Documentation authors
Ravindra Shinde , Claudia Filippi and Anthony Scemama

Documentation last updated at 2024-05-22 09:57

Geometry

Create a file called h2o.xyz: with the geometry of the water molecule:

3
Water
O       0.                     0.   0.
H      -0.756950272703377558   0.  -0.585882234512562827
H       0.756950272703377558   0.  -0.585882234512562827