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WIREs Comput Mol Sci
Impact Factor: 14.016

Software

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MOLCAS—a software for multiconfigurational quantum chemistry calculations

Software Focus
Francesco Aquilante, Thomas Bondo Pedersen, Valera Veryazov, Roland Lindh
Published Online: Sep 13 2012
DOI:10.1002/wcms.1117

Abstract Full article on Wiley Online Library:   HTML | PDF
deMon2k

Software Focus
Gerald Geudtner, Patrizia Calaminici, Javier Carmona‐Espíndola, Jorge Martín del Campo, Víctor Daniel Domínguez‐Soria, Robert Flores Moreno, Gabriel Ulises Gamboa, Annick Goursot, Andreas M. Köster, José Ulises Reveles, Tzonka Mineva, José Manuel Vásquez‐Pérez, Alberto Vela, Bernardo Zúñinga‐Gutierrez, Dennis R. Salahub
Published Online: Nov 21 2011
DOI:10.1002/wcms.98

Abstract Full article on Wiley Online Library:   HTML | PDF
Psi4: an open‐source ab initio electronic structure program

Software Focus
Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, Nicholas J. Russ, Matthew L. Leininger, Curtis L. Janssen, Edward T. Seidl, Wesley D. Allen, Henry F. Schaefer, Rollin A. King, Edward F. Valeev, C. David Sherrill, T. Daniel Crawford
Published Online: Oct 31 2011
DOI:10.1002/wcms.93

Abstract Full article on Wiley Online Library:   HTML | PDF
Molpro: a general‐purpose quantum chemistry program package

Software Focus
Hans‐Joachim Werner, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schütz
Published Online: Jul 21 2011
DOI:10.1002/wcms.82

Abstract Full article on Wiley Online Library:   HTML | PDF
Software design of ACES III with the super instruction architecture

Software Focus
Erik Deumens, Victor F. Lotrich, Ajith Perera, Mark J. Ponton, Beverly A. Sanders, Rodney J. Bartlett
Published Online: Jun 28 2011
DOI:10.1002/wcms.77

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments in the PQS program

Software Focus
Jon Baker, Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
Published Online: Jun 28 2011
DOI:10.1002/wcms.80

Abstract Full article on Wiley Online Library:   HTML | PDF
The ORCA program system

Software Focus
Frank Neese
Published Online: Jun 28 2011
DOI:10.1002/wcms.81

Abstract Full article on Wiley Online Library:   HTML | PDF
NWChem: scalable parallel computational chemistry

Software Focus
H.J.J. van Dam, W.A. de Jong, E. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev
Published Online: May 06 2011
DOI:10.1002/wcms.62

Abstract Full article on Wiley Online Library:   HTML | PDF
GROMACS—the road ahead

Software Focus
David van der Spoel, Berk Hess
Published Online: Apr 25 2011
DOI:10.1002/wcms.50

Abstract Full article on Wiley Online Library:   HTML | PDF
Columbus—a program system for advanced multireference theory calculations

Software Focus
Hans Lischka, Thomas Müller, Péter G. Szalay, Isaiah Shavitt, Russell M. Pitzer, Ron Shepard
Published Online: Jan 21 2011
DOI:10.1002/wcms.25

Abstract Full article on Wiley Online Library:   HTML | PDF
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