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NixOS-QChem - GitHub: Where the world builds software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum … See more The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing … See more "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed. Support for periodic … See more • List of software for Monte Carlo molecular modeling • Comparison of software for molecular mechanics modeling • Molecular design software • Molecule editor See more • Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5. • "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014. See more WebJun 13, 2024 · Pennylane ⭐ 1,710. PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network. dependent packages 24 total releases 33 latest release June 20, 2024 most recent commit 19 hours ago. trac machine
CRAN Task View: Chemometrics and Computational Physics
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