A new universal Web interface to quantum chemistry programs

  1. Alexander A. Moskovsky*,
  2. Vitaly V. Vanovsky,
  3. Alexander A. Granovsky,
  4. Denis A. Firsov,
  5. Alexander V. Nemukhin

Article first published online: 2 JUL 2004

DOI: 10.1002/qua.20185

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: Proceedings of the 2003 Fock School on Quantum and Computational Chemistry

Volume 100, Issue 4, pages 645–648, 2004

Additional Information

How to Cite

Moskovsky, A. A., Vanovsky, V. V., Granovsky, A. A., Firsov, D. A. and Nemukhin, A. V. (2004), A new universal Web interface to quantum chemistry programs. International Journal of Quantum Chemistry, 100: 645–648. doi: 10.1002/qua.20185

Author Information

  1. Chemistry Department, M. V. Lomonosov Moscow State University, Moscow 119992, Russian Federation

*Chemistry Department, M. V. Lomonosov Moscow State University, Moscow 119992, Russian Federation

Publication History

  1. Issue published online: 20 SEP 2004
  2. Article first published online: 2 JUL 2004
  3. Manuscript Accepted: 31 MAR 2004
  4. Manuscript Received: 4 SEP 2003

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Keywords:

  • WebQC;
  • Quantum chemistry;
  • Web interface;
  • XML;
  • XSL

Abstract

A new software package has been developed, aiming to create a uniform user interface to various quantum chemistry program systems. The interface is based on Web technologies, and therefore it can be used to provide remote access to supercomputing resources and facilitate teamwork in geographically distributed research groups. A special feature of our approach is that any new quantum chemistry program can be easily integrated into the system by rewriting configuration files only. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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