Feb 20

Two-center integral article #1 published

Visual abstract for the two-electron two-center article

Our new article “Fast evaluation of two-center integrals over Gaussian charge distributions and Gaussian orbitals with general interaction kernels” (J. Chem. Theory Comput. 2020, https://doi.org/10.1021/acs.jctc.9b01296)
has just been published. \o/

The article describes a simple and efficient method of computing general interactions over charge clouds expanded over spherical Gaussian functions (of arbitrary angular momenta), which we expect to be particularly useful for semi-empirical quantum chemistry methods (but also for high angular momenta in conventional and F12 quantum chemistry). To make it accessible to a broad audience, the article and its supporting information are comprehensive and contain large amounts of background information and derivations on integration methods for general cases, and on how to construct and use kernel functions for general two-particle interactions.

It also includes a do-as-you-like-licensed open source C++ implementation of the Boys function in its supporting information, including generators, and a full algorithm description in the SI appendix G.

In the software section, ir-wmme v20200228 has been released, which includes the algorithms described in the article.


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