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Photo Valera Veryazov

Valera Veryazov

Senior lecturer

Photo Valera Veryazov

MOLCAS-a software for multiconfigurational quantum chemistry calculations

Author

  • Francesco Aquilante
  • Thomas Bondo Pedersen
  • Valera Veryazov
  • Roland Lindh

Summary, in English

At variance, with most of the quantum chemistry software presently available, MOLCAS is a package that is specialized in multiconfigurational wave function theory (MC-WFT) rather than density functional theory (DFT). Given the much higher algorithmic complexity of MC-WFT versus DFT, an extraordinary effort needs to be made from the programming point of view to achieve state-of-the-art performance for large-scale calculations. In particular, a robust and efficient implementation of the Cholesky decomposition techniques for handling two-electron integrals has been developed which is unique to MOLCAS. Together with this 'Cholesky infrastructure', a powerful and multilayer graphical and scripting user interface is available, which is an essential ingredient for the setup of MC-WFT calculations. These two aspects of the MOLCAS software constitute the focus of the present report. (C) 2012 John Wiley & Sons, Ltd.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2013

Language

English

Pages

143-149

Publication/Series

Wiley Interdisciplinary Reviews. Computational Molecular Science

Volume

3

Issue

2

Document type

Journal article

Publisher

Wiley-Blackwell

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1759-0884