Components for integral evaluation in quantum chemistry: Components for Integral Evaluation in Quantum Chemistry

Kenny, Joseph P.; Janssen, Curtis L.; Valeev, Edward F.; Windus, Theresa L.

doi:10.1002/jcc.20815

Title: Components for integral evaluation in quantum chemistry: Components for Integral Evaluation in Quantum Chemistry

Journal Article · Thu Aug 23 00:00:00 EDT 2007 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.20815· OSTI ID:1427010

Kenny, Joseph P.; Janssen, Curtis L.; Valeev, Edward F.; Windus, Theresa L.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC04-94AL85000

OSTI ID:: 1427010

Report Number(s):: SAND2007-0258J; 524301

Journal Information:: Journal of Computational Chemistry, Vol. 29, Issue 4; ISSN 0192-8651

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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Support for extensibility and site autonomy in the Legion grid system object model Lewis, Michael J.; Ferrari, Adam J.; Humphrey, Marty A. Journal of Parallel and Distributed Computing, Vol. 63, Issue 5 https://doi.org/10.1016/S0743-7315(03)00012-1	journal	May 2003
R12 methods in explicitly correlated molecular electronic structure theory Klopper, Wim; Manby, Frederick R.; Ten-No, Seiichiro International Reviews in Physical Chemistry, Vol. 25, Issue 3 https://doi.org/10.1080/01442350600799921	journal	July 2006
Object-Oriented Implementation of Parallel Ab Initio Programs Janssen, C. L.; Seidl, E. T.; Colvin, M. E. Parallel Computing in Computational Chemistry https://doi.org/10.1021/bk-1995-0592.ch004	book	May 1995
Wide area computing: resource sharing on a large scale Grimshaw, A.; Ferrari, A.; Knabe, F. Computer, Vol. 32, Issue 5 https://doi.org/10.1109/2.762790	journal	May 1999
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar Fernandez Pacios, Luis; Christiansen, P. A. The Journal of Chemical Physics, Vol. 82, Issue 6, p. 2664-2671 https://doi.org/10.1063/1.448263	journal	March 1985
Component-based integration of chemistry and optimization software Kenny, Joseph P.; Benson, Steven J.; Alexeev, Yuri Journal of Computational Chemistry, Vol. 25, Issue 14 https://doi.org/10.1002/jcc.20091	journal	January 2004
Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation Valeev, Edward F.; Janssen, Curtis L. The Journal of Chemical Physics, Vol. 121, Issue 3 https://doi.org/10.1063/1.1759319	journal	July 2004
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Hess, Bernd A. Physical Review A, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevA.33.3742	journal	June 1986
Transformation between Cartesian and pure spherical harmonic Gaussians Schlegel, H. Bernhard; Frisch, Michael J. International Journal of Quantum Chemistry, Vol. 54, Issue 2 https://doi.org/10.1002/qua.560540202	journal	April 1995
The CCA core specification in a distributed memory SPMD framework Allan, Benjamin A.; Armstrong, Robert C.; Wolfe, Alicia P. Concurrency and Computation: Practice and Experience, Vol. 14, Issue 5 https://doi.org/10.1002/cpe.651	journal	January 2002
SCIRun2:A CCA Framework for High Performance Computing Ninth International Workshop on High-Level Parallel Programming Models and Supportive Environments, 2004. Proceedings. https://doi.org/10.1109/HIPS.2004.1299192	conference	January 2004
A component-based toolkit for simulating reacting flows with high order spatial discretisations on structured adaptively refined meshes Lefantzi, Sophia; Ray, Jaideep; Kennedy, Christopher A. Progress in Computational Fluid Dynamics, An International Journal, Vol. 5, Issue 6 https://doi.org/10.1504/PCFD.2005.007063	journal	January 2005

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