Binary SCF: GAMESS improvements for energy evaluation based on SCF methods

DOI10.1016/j.cpc.2005.08.008zbMath1196.81055OpenAlexW2091078015MaRDI QIDQ709917

João A. Martini, Ronaldo A. L. Gonçalves, Eduardo Bortolato, Jonathan De Matos, Paulo S. L. De Souza, Alexandre jun. Camilo

Publication date: 18 October 2010

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2005.08.008

zbMATH Keywords

integralsparallel computinghigh performance computingelectronic structure methodsenergy evaluationGAMESSSCF

Mathematics Subject Classification ID

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

Uses Software

• GAMESS
• GAUSSIAN
• NWChem

Cites Work

• The distributed data SCF
• Multithreaded shared memory parallel implementation of the electronic structure code GAMESS
• The distributed data interface in GAMESS
• High performance computational chemistry: An overview of NWChem a distributed parallel application
• Some Computer Organizations and Their Effectiveness
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