Parallelization of SCF calculations within Q-Chem

DOI10.1016/S0010-4655(00)00059-XzbMath1005.81530OpenAlexW1967856006WikidataQ127571536 ScholiaQ127571536MaRDI QIDQ1578142

Jing Kong, Peter M. W. Gill, Thomas R. Furlani

Publication date: 11 February 2003

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00059-x

zbMATH Keywords

dynamic load balanceHartree-Fock and DFT modulessingle point energy and gradient calculations

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

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