A new efficient algorithm for the evaluation of atomic properties by means of numerical integration over atomic basins is described. The fully vectorized algorithm takes advantage of a dynamic thresholding technique which neglects the primitive Cartesian Gaussian functions that do not contribute sig
โฆ LIBER โฆ
Rapid evaluation of atomic properties with mixed analytical/numerical integration
โ Scribed by Jerzy Cioslowski; Asiri Nanayakkara; Matt Challacombe
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 490 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0009-2614
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Two-electron, four-center Coulomb integrals are undoubtedly the most difficult type involved in ab initio and density functional theory molecular structure calculations. Millions of such integrals are required for molecules of interest; therefore rapidity is the primordial criterion when the precisi