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

parallelizationDalton quantum chemistry programlarge molecules

Mathematics Subject Classification ID

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

Recommendations

• Parallelization of SCF calculations within Q-Chem
• High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94
• Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
• Computational chemistry on Fujitsu vector--parallel processors: Development and performance of applications software
• Ab initio quantum chemistry on PC-based parallel supercomputers

Cited in

(10)

• Effective resource allocation in parallel quantum-chemical calculations
• A User-Oriented Set of Quantum Chemical Benchmarks
• A parallel algorithm for generating molecular integrals over MO basis sets
• Parallel implementation of the \texttt{MAGPACK} package for the analysis of high-nuclearity spin clusters
• Coupled cluster algorithms for networks of shared memory parallel processors
• Time dependence of shell model calculations
• An single program multiple data strategy for calculation of anharmonic vibrations
• scientific article; zbMATH DE number 5589379 (Why is no real title available?)
• SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
• scientific article; zbMATH DE number 1756132 (Why is no real title available?)

This page was built for publication: Parallel calculations of molecular properties

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1578199)