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qp2/src/nuclei
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eginer ef3a52f54d added write_pt_charges.py
2023-02-23 16:38:40 +01:00
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atomic_radii.irp.f changed some radiis for DFT 2019-08-30 20:00:29 +02:00
EZFIO.cfg point charges work 2023-02-07 12:50:33 +01:00
inertia.irp.f Initial commit 2019-01-25 11:39:31 +01:00
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nuclei.irp.f point charges work 2023-02-07 12:50:33 +01:00
point_charges.irp.f point charges work 2023-02-07 12:50:33 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
write_pt_charges.py added write_pt_charges.py 2023-02-23 16:38:40 +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.