
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
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0806 Information Systems
- 0307 Theoretical and Computational Chemistry
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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.

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
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0806 Information Systems
- 0307 Theoretical and Computational Chemistry