On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets

DOI10.1016/S0010-4655(00)00174-0zbMath0970.81105arXivphysics/0006069WikidataQ58738783 ScholiaQ58738783MaRDI QIDQ5934217

Alessandra Ricca, Charles W. jun. Bauschlicher, Jan M. L. Martin

Publication date: 26 July 2001

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/physics/0006069

zbMATH Keywords

geometriescoupled perturbed Kohn-ShamenergeticsGaussian 98 program systeminfrared intensitiesthird-row transition metal systemsvibrational frequencies

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (2)

A program to generate a basis set adaptive radial quadrature grid for density functional theory ⋮ The computation of radial integrals with nonclassical quadratures for quantum chemistry and other applications

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