## Abstract We consider the tree search problem for the recurrence relation that appears in the evaluation of molecular integrals over Cartesian Gaussian basis functions. A systematic way of performing tree search is shown. By applying the result of tree searching to the LRL2 method of Lindh, Ryu,
The utilization of gaussian functions for the rapid evaluation of molecular similarity
β Scribed by A.C. Good
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 132 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0263-7855
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π SIMILAR VOLUMES
String comparison techniques were developed and applied for measuring the molecular similarity of chemical structures. The molecular structures were encoded as a sequence of numbers representing counts of paths of different lengths. The similarity index between two compounds was calculated as the di
A new series of general formulas to evaluate the electron-repulsion integral (ERI) can be derived from modifying the Gauss-Rys quadrature formula. These named as "accompanying coordinate expansion (ACE) formulas" are capable of evaluating very fast EMS, especially for contracted Gaussian-type orbita