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PyBEST: package for quantum-chemical calculations

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Computer Physics Communications published an article written by AstroChem Center members presenting the PyBEST package.

PyBEST (Pythonic Black-box Electronic Structure Tool) is a fully-fledged modern electronic-structure software package, developed at NCU in Torun, released under the GNU General Public License.

The package provides an efficient and reliable platform for electronic structure calculations at the interface of chemistry and physics using unique electronic structure methods. PyBEST is easy to use and easy to code in.

For more information, see the official package homepage.


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