Quantum chemistry in parallel with PQS

Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gabor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay

Research output: Contribution to journalArticle

90 Citations (Scopus)

Abstract

This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package. The program was first released in 1998 and evolved from the TEXAS program package developed by Pulay and coworkers in the late 1970s. PQS was designed from the start to run on Linux-based clusters (which at the time were just becoming popular) with all major functionality being (a) fully parallel; and (b) capable of carrying out calculations on large - by ab initio standards - molecules, our initial aim being at least 100 atoms and 1000 basis functions with only modest memory requirements. With modern hardware and recent algorithmic developments, full accuracy, high-level calculations (DFT, MP2, CI, and Coupled-Cluster) can be performed on systems with up to several thousand basis functions on small (4-32 node) Linux clusters. We have also developed a graphical user interface with a model builder, job input preparation, parallel job submission, and post-job visualization and display.

Original languageEnglish
Pages (from-to)317-335
Number of pages19
JournalJournal of Computational Chemistry
Volume30
Issue number2
DOIs
Publication statusPublished - Jan 30 2009

Keywords

  • Density functional theory
  • Graphical user interface
  • High-level post-HF methods
  • Parallel computing
  • ab initio

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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    Baker, J., Wolinski, K., Malagoli, M., Kinghorn, D., Wolinski, P., Magyarfalvi, G., Saebo, S., Janowski, T., & Pulay, P. (2009). Quantum chemistry in parallel with PQS. Journal of Computational Chemistry, 30(2), 317-335. https://doi.org/10.1002/jcc.21052