ISSN:
0020-7608
Keywords:
nuclear attraction integral
;
nonlinear D transformations
;
rapid evaluation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Density functional theory requires precise numerical values for three-center nuclear attraction integrals, best obtained over Slater-type orbitals (STOs). Efficient evaluation of three-center nuclear attraction integrals over STOs to predetermined accuracy is made possible by applying the nonlinear D and D transformations. These methods are implemented in Fortran subroutines. This work shows how the conditions of applicability for these transformations are readily proven to be satisfied using the Axiom symbolic computation system. Axiom also provides exact values of the integrals for comparison. Their evaluation by standard numerical quadrature methods (Gauss-Laguerre), proves inadequate: Certain parameters lead to inaccurate values for the integrals, whereas the transformed integrals are highly accurate and rapidly evaluated. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 181-188, 1998
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
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