Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 2067-2078 |
| Number of pages | 12 |
| Journal | Journal of Chemical Physics |
| Volume | 114 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - Feb 1 2001 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
The Rys quadrature revisited : A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions. / Dupuis, Michel; Marquez, Antonio.
In: Journal of Chemical Physics, Vol. 114, No. 5, 01.02.2001, p. 2067-2078.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The Rys quadrature revisited
T2 - A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
AU - Dupuis, Michel
AU - Marquez, Antonio
PY - 2001/2/1
Y1 - 2001/2/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0034824060&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0034824060&partnerID=8YFLogxK
U2 - 10.1063/1.1336541
DO - 10.1063/1.1336541
M3 - Article
AN - SCOPUS:0034824060
VL - 114
SP - 2067
EP - 2078
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 5
ER -