Semiempirical models for image electrostatics. I. Bare external charge
We develop a simple semiempirical Pariser–Parr–Pople-type model of a metal. It can be used for studies of adsorption and of the interactions between the metal surface and external charges, a...
We develop a simple semiempirical Pariser–Parr–Pople-type model of a metal. It can be used for studies of adsorption and of the interactions between the metal surface and external charges, a...
A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization
We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunct...
We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunct...
The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
J. Chem. Phys. 114, 2067 (2001); doi:10.1063/1.1336541
Issue Date: 1 February 2001
You are not logged in to this journal. Log in
A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian basis functions is presented. The new algorithm is specifically designed for high contractions. As for the original Rys quadrature algorithm, the new algorithm is very efficient for high angular momentum functions. In addition it is also equally efficient for low angular momentum functions. The new algorithm takes unique advantage of (1) the numerical Rys quadrature methodology in (2) dealing with charge distributions a la McMurchie–Davidson and in (3) scaling integral blocks as a means of transferring angular momentum a la Gill–Head–Gordon–Pople. An analysis of the algorithm suggests very favorable floating-point operation counts. ©2001 American Institute of Physics.
| History: | Received 7 August 2000; accepted 7 November 2000 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/114/2067/1 |
| BUY THIS ARTICLE | (US$24) |
|
|
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
integration,
angular momentum,
Gaussian processes,
orbital calculations,
ab initio calculations,
density functional theory
- 31.15.-p
Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) - 31.15.Ar
Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations - 31.15.Ew
Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory - YEAR: 2001
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (17)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- S. F. Boys,
Proc. R. Soc. London, Ser. A 200, 542 (1950) . - H. Taketa, S. Huzinaga, and K. O. Ohata,
J. Phys. Soc. Jpn. 21, 2313 (1966) . - J. A. Pople and W. J. Hehre,
J. Comput. Phys. 27, 161 (1978) . - L. E. McMurchie and E. R. Davidson,
J. Comput. Phys. 26, 218 (1978) . - M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65, 111 (1976).
- J. Rys, M. Dupuis, and H. F. King,
J. Comput. Chem. 4, 154 (1983) . - S. Obara and A. Saika, J. Chem. Phys. 26, 218 (1978).
- M. Head-Gordon and J. A. Pople, J. Chem. Phys. 89, 5777 (1988).
- P. M. W. Gill, M. Head-Gordon, and J. A. Pople, Int. J. Quantum Chem. 23, 269 (1989).
- R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991).
- S. Ten-no,
Chem. Phys. Lett. 211, 3963 (1993) . - K. Ishida,
Int. J. Quantum Chem. 59, 209 (1996) . - H. F. King and A. Komornicki, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jorgensen and J. Simons (Reidel, New York, 1986), p. 207.
- M. Dupuis, S. Chin, and A. Marquez, in Relativistic and Electron Correlation Effects in Molecules And Clusters, NATO ASI Series, edited by G. Malli (Plenum, New York, 1992).
- H. F. King and M. Dupuis,
J. Comput. Phys. 21, 144 (1976) . - B. G. Johnson, P. M. W. Gill, and J. A. Pople,
Chem. Phys. Lett. 206, 229 (1993) . - A. Komornicki (private communication).
