libreta: Download   Obara-Saika

Description

libreta is a C++ library for the evaluation of molecular integrals over both segmented and general contracted Gaussian type orbitals (GTOs). It is written in a black-box way that one can use it without knowing anything inside. With libreta, you can easily set up your own quantum chemical algorithm! Currently the following types of integrals are supported:

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Citation

When you use libreta in your work, I will appreciate you if you can cite the following publications:

Zhang, J. LIBRETA: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation. J. Chem. Theory Comput. 2018, , .

History