Parallelization of SCF calculations within Q-Chem

DOI10.1016/S0010-4655(00)00059-XMaRDI QIDQ1578142zbMATH OpenOpenAlexWikidataFDO

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

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

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

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