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

Journal Article · · Journal of Computational Chemistry
DOI:https://doi.org/10.1002/jcc.20815· OSTI ID:1427010
Abstract not provided.
Research Organization:
Sandia National Laboratories (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, Journal Name: Journal of Computational Chemistry Journal Issue: 4 Vol. 29; ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English

References (15)

Transformation between Cartesian and pure spherical harmonic Gaussians journal April 1995
Quantum electrodynamical corrections to the fine structure of helium journal January 1974
SCIRun2:A CCA Framework for High Performance Computing conference January 2004
Component-based integration of chemistry and optimization software journal January 2004
Support for extensibility and site autonomy in the Legion grid system object model journal May 2003
A component-based toolkit for simulating reacting flows with high order spatial discretisations on structured adaptively refined meshes journal January 2005
High performance computational chemistry: An overview of NWChem a distributed parallel application journal June 2000
R12 methods in explicitly correlated molecular electronic structure theory journal July 2006
Object-Oriented Implementation of Parallel Ab Initio Programs book May 1995
Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation journal July 2004
A Component Architecture for High-Performance Scientific Computing journal May 2006
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar journal March 1985
Wide area computing: resource sharing on a large scale journal May 1999
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal June 1986
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

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