PTEROSOR/QuantumPackage
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QuantumPackage/src/nuclei
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Anthony Scemama 96c17686b4 fixed bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
..
atomic_radii.irp.f fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +02:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
inertia.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
nuclei.irp.f Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

======
nuclei
======

This module contains data relative to the nuclei (coordinates, charge,
nuclear repulsion energy, etc).
The coordinates are expressed in atomic units.