Parallel calculations of molecular properties

DOI10.1016/S0010-4655(00)00068-0MaRDI QIDQ1578199zbMATH OpenOpenAlexWikidataFDO

Authors Dan Jonsson, Kenneth Ruud, Peter R. Taylor

Publication date 15 April 2002

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

Full work available at URL https://doi.org/10.1016/s0010-4655(00)00068-0

zbMATH Keywords

Dalton quantum chemistry programlarge moleculesparallelization

Mathematics Subject Classification ID

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

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Cited in

(15)

• Computational chemistry on Fujitsu vector--parallel processors: Development and performance of applications software
• High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94
• SCELib: A parallel computational library of molecular properties in the single center approach
• Parallelization of SCF calculations within Q-Chem
• A parallel algorithm for generating molecular integrals over MO basis sets
• Time dependence of shell model calculations
• Effective resource allocation in parallel quantum-chemical calculations
• A User-Oriented Set of Quantum Chemical Benchmarks
• scientific article; zbMATH DE number 1756132 (Why is no real title available?)
• scientific article; zbMATH DE number 5589379 (Why is no real title available?)
• Parallel implementation of the \texttt{MAGPACK} package for the analysis of high-nuclearity spin clusters
• An experience with super-linear speedup achieved by parallel computing on a workstation cluster: Parallel calculation of density of states of large scale cyclic polyacenes
• Coupled cluster algorithms for networks of shared memory parallel processors
• SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
• An single program multiple data strategy for calculation of anharmonic vibrations

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