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Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves

This repository contains the code for generating systematically improvable numerical atomic orbital basis sets using contracted truncated spherical waves. The code is implemented in Python and is designed to be user-friendly and efficient.

Installation

cd ABACUS-CSW-NAO
pip install .

Usage

TBD...

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Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves

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