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Preprints, Working Papers, ... Year : 2023

QCMATH: Mathematica modules for electronic structure calculations


We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This software, designed with accessibility in mind, takes advantage of the symbolic capabilities intrinsic to Mathematica. Its primary goal is to provide a supportive environment for newcomers to the field of quantum chemistry, enabling them to easily conceptualize, develop, and test their own ideas. The functionalities of \textsc{qcmath} encompass a broad spectrum of methods, catering to both ground- and excited-state calculations. We provide a comprehensive overview of these capabilities, complemented by essential theoretical insights. To facilitate ease of use, we offer an exhaustive blueprint of the software's architecture. Furthermore, we provide users with comprehensive guides, addressing both the operational aspects and the more intricate programming facets of \textsc{qcmath}.
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Dates and versions

hal-04191016 , version 1 (30-08-2023)



Enzo Monino, Antoine Marie, Pierre-François Loos. QCMATH: Mathematica modules for electronic structure calculations. 2023. ⟨hal-04191016⟩
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