ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A linear scaling of the number of nonzero integrals in extended systems calculations and the solution of the difficult cutoff threshold problems in the integral evaluation of periodic HF computations could be solved by the usage of orbitals with a finite extension. The present work proposes the usage of Box orbitals, defined inside spheres centered on the nuclei. Preliminary tests on small systems (atoms and H2+) were performed. The results are very encouraging, since, in most cases, the Box orbitals give better results (giving results of equivalent quality in the worse cases) than do the classical Gaussian orbitals. No spurious effects were encountered. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 411-420, 1997
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
