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Recent developments in the PQS program

Publication ,  Journal Article
Baker, J; Janowski, T; Wolinski, K; Pulay, P
Published in: Wiley Interdisciplinary Reviews: Computational Molecular Science
January 1, 2012

An overview of the PQS quantum chemistry suite is presented, with emphasis on recent developments and features that are unique to the program. The capabilities of the program, in particular the parallel implementation, are briefly described. Topics discussed in more detail are coupled-cluster and other high-level correlation methods, second-order Møller-Plesset perturbation theory for large molecules, the Fourier transform Coulomb method, geometry optimization, in particular constrained and enforced geometry optimization, and properties such as vibrational circular dichroism, scaled quantum mechanical force fields, spin densities, and spatially modulated polarizabilities. © 2011 John Wiley & Sons, Ltd.

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Published In

Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI

EISSN

1759-0884

ISSN

1759-0876

Publication Date

January 1, 2012

Volume

2

Issue

1

Start / End Page

63 / 72

Related Subject Headings

  • 0806 Information Systems
  • 0307 Theoretical and Computational Chemistry
 

Citation

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Baker, J., Janowski, T., Wolinski, K., & Pulay, P. (2012). Recent developments in the PQS program. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(1), 63–72. https://doi.org/10.1002/wcms.80
Baker, J., T. Janowski, K. Wolinski, and P. Pulay. “Recent developments in the PQS program.” Wiley Interdisciplinary Reviews: Computational Molecular Science 2, no. 1 (January 1, 2012): 63–72. https://doi.org/10.1002/wcms.80.
Baker J, Janowski T, Wolinski K, Pulay P. Recent developments in the PQS program. Wiley Interdisciplinary Reviews: Computational Molecular Science. 2012 Jan 1;2(1):63–72.
Baker, J., et al. “Recent developments in the PQS program.” Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 2, no. 1, Jan. 2012, pp. 63–72. Scopus, doi:10.1002/wcms.80.
Baker J, Janowski T, Wolinski K, Pulay P. Recent developments in the PQS program. Wiley Interdisciplinary Reviews: Computational Molecular Science. 2012 Jan 1;2(1):63–72.
Journal cover image

Published In

Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI

EISSN

1759-0884

ISSN

1759-0876

Publication Date

January 1, 2012

Volume

2

Issue

1

Start / End Page

63 / 72

Related Subject Headings

  • 0806 Information Systems
  • 0307 Theoretical and Computational Chemistry