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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Bochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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  • Título:
    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
  • Autor: Bochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.
  • Assuntos: ab initio ; Chemistry ; density functional theory ; life sciences ; materials sciences ; Physical chemistry ; Quantum physics ; software
  • É parte de: International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142
  • Notas: ArticleID:QUA24481
    istex:583898BB75BF2A38729BF3E615BA3188E37CE8E8
    ark:/67375/WNG-D0MLLRWC-6
    2013 The Authors. Published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution‐Non‐Commercial‐NoDerivs Licence, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
  • Descrição: Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local second‐order Møller–Plesset perturbation theory. The favorable scaling of the methods and the high efficiency of the program make it possible to conduct routine computations involving several thousand molecular orbitals. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. Additionally, owing to its superior wave function guess for transition‐metal‐containing systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. The article describes the historical and new features of Jaguar, such as improved parallelization of many modules, innovations in ab initio pKa prediction, and new semiempirical corrections for nondynamic correlation errors in DFT. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. The article concludes with a discussion of challenges and directions for future development of the program. © 2013 Wiley Periodicals, Inc. Jaguar is an ab initio quantum chemical program particularly suitable for applications in life and materials sciences. This work presents a comprehensive overview of the program's features and applications for the first time in its 20‐year history. In addition, the review contains Jaguar timing benchmarks and discusses directions for future development of the program.
  • Editor: Hoboken: Blackwell Publishing Ltd
  • Idioma: Inglês;Francês;Alemão
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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