๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Rapid evaluation of atomic properties with mixed analytical/numerical integration

โœ 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

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An efficient evaluation of atomic proper
โœ Jerzy Cioslowski ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 488 KB

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

Efficient and Rapid Numerical Evaluation
โœ Hassan Safouhi ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 134 KB

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