Anthony Scemama 6b4b7afbe4 | ||
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.. | ||
EZFIO.cfg | ||
NEED | ||
README.rst | ||
atomic_radii.irp.f | ||
inertia.irp.f | ||
nuclei.irp.f | ||
point_charges.irp.f | ||
write_pt_charges.py |
README.rst
====== nuclei ====== This module contains data relative to the nuclei (coordinates, charge, nuclear repulsion energy, etc). The coordinates are expressed in atomic units.