Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
70 (1998), S. 189-197
ISSN:
0020-7608
Keywords:
atomic Hartree-Fock
;
augmented Fourier basis
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We present a scheme for Hartree-Fock and related calculations on atoms using a Fourier basis augmented by an exponential function. All multiple sums in the variational energy expression are written as single sums over combinations of multiplications and convolutions. The computational cost of the method is thus practically linear in the number of basis functions. The results compare favorably with the most precise published results of numerical grid methods and variational calculations. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 189-197, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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