ISSN:
1432-2234
Keywords:
Key words: Linear Scaling
;
Exact exchange
;
Electron repulsion integrals
;
Gaussian basis functions
;
Permutational symmetry
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. A direct comparison is made between two recently proposed methods for linear scaling computation of the Hartree–Fock exchange matrix to investigate the importance of exploiting two-electron integral permutational symmetry. Calculations on three-dimensional water clusters and graphitic sheets with different basis sets and levels of accuracy are presented to identify specific cases where permutational symmetry may or may not be useful. We conclude that a reduction in integrals via permutational symmetry does not necessarily translate into a reduction in computation times. For large insulating systems and weakly contracted basis sets the advantage of permutational symmetry is found to be negligible, while for noninsulating systems and highly contracted basis sets a fourfold speedup is approached.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000127
