Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Rick A. Kendall"'
Ab initio potential energy surface for the Ar(1S)+OH(X2Π) interaction and bound rovibrational states
Autor:
Mary T. Berry, Rudolf Burcl, M. M. Szczesniak, Sławomir M. Cybulski, Jacek Kłos, Grzegorz Chałasiński, Rick A. Kendall
Publikováno v:
The Journal of Chemical Physics. 112:4952-4958
Adiabatic potential energy surfaces for the 2A′ and 2A″ states of the Ar(1S)–OH(X2Π) complex were calculated using supermolecular unrestricted fourth-order Moller–Plesset perturbation theory and a large correlation consistent basis set suppl
Publikováno v:
The International Journal of High Performance Computing Applications. 12:345-363
Recent developments in I/O systems on scalable parallel computers have sparked renewed interest in out-of-core methods for computational chemistry. These methods can improve execution time significantly relative to direct methods, which perform many
Autor:
Jacek Kłos, Mark W. Severson, M. M. Szczȩśniak, Robert Bukowski, Grzegorz Chałasiński, Rick A. Kendall, Sławomir M. Cybulski
Publikováno v:
The Journal of Chemical Physics. 108:3235-3242
The potential energy surface for the Ar(1S)+NH(X 3Σ−) interaction is calculated using the supermolecular unrestricted Mo/ller–Plesset (UMP) perturbation theory approach and analyzed via the perturbation theory of intermolecular forces. The globa
Autor:
Sławomir M. Cybulski, Grzegorz Chałasiński, Mark W. Severson, Piotr Cieplak, Rick A. Kendall, M. M. Szczȩśniak, Roger D. Hasse
Publikováno v:
Journal of Molecular Structure. :387-400
The ArHCCH interaction is investigated by the supermolecular Moller-Plesset perturbation theory and coupled-cluster theory in conjunction with the perturbation theory of intermolecular forces. The interaction energy in this cluster is dissected in
Autor:
Rick A. Kendall, Herbert A. Früchtl
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97:158-163
The computation of the two-electron four-center integrals over gaussian basis functions is a significant component of the overall work of many ab initio methods used today. Improvements in the computational efficiency of the base algorithms have prov
Publikováno v:
The Journal of Physical Chemistry A. 101:7292-7298
Hartree−Fock and second-order perturbation theory calculations were performed on complexes of a single alkali metal cation and a recently synthesized derivative of 18-crown-6 that locks the crown macrocycle into a D3d-like configuration. Unlike 18-
Autor:
Mark W. Severson, Grzegorz Chałasiński, Rick A. Kendall, M. M. Szczesniak, Sławomir M. Cybulski
Publikováno v:
The Journal of Chemical Physics. 106:7731-7737
A potential energy surface for the Ar(1S)+O2(X 3Σg−) interaction is calculated using the supermolecular unrestricted Mo/ller–Plesset (UMP) perturbation theory and analyzed via the perturbation theory of intermolecular forces. The global minimum
Publikováno v:
International Journal of Quantum Chemistry. 64:63-69
The resolution of the identity (RI) approximation to the Hartree–Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a description of the method, a detailed account of the implementation is given.
Autor:
Ron Shepard, Jeffrey L. Tilson, David E. Bernholdt, J. Nieplocha, Greg S. Thomas, James L. Anchell, Adrian T. Wong, Robert W. Harrison, Ian Foster, Anthony C. Hess, Rick Stevens, M. F. Guest, Rik J. Littlefield, Rick A. Kendall, Mark Stave, Ewing Lusk, David Elwood, George L. Fann, Albert F. Wagner
Publikováno v:
Journal of Computational Chemistry. 17:124-132
We discuss issues in developing scalable parallel algorithms and focus on the distribution, as opposed to the replication, of key data structures. Replication of large data structures limits the maximum calculation size by imposing a low ratio of pro
Autor:
Herbert A. Früchtl, Richard J. Littlefield, M. F. Guest, John B. Nicholas, Ramzi Kutteh, Robert W. Harrison, Rick A. Kendall, David E. Bernholdt, Jarek Nieplocha, Edoardo Aprà, Jeffrey A. Nichols, H. L. Taylor, George I. Fann, X. Long, Adrian T. Wong
Publikováno v:
International Journal of Quantum Chemistry. 56:475-483
We describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithms for a broad range of methods commonly used in comput