A tutorial of counterpoise correction for BSSE

logsdail / external_examples

Example scripts and Jupyter notebooks that complement the code presented in our repositories.

GNU General Public License v3.0

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Closed GaryLZW closed 5 months ago

GaryLZW commented 5 months ago

This is a brief summary on the concepts of basis set superposition error and counterpoise correction.

A simple example of how to usecounterpoise_onepot.py is added

Observation of large counterpoise correction value with meta-GGAs may be added in the future.

logsdail commented 5 months ago

Thanks @GaryLZW !