ISSN:
0192-8651
Keywords:
global minimization techniques
;
genetic algorithm
;
search techniques
;
clusters
;
cluster geometry
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A modified genetic algorithm approach has been applied to atomic Ar clusters and molecular water clusters up to (H2O)13. Several genetic operators are discussed which are suitable for real-valued space-fixed atomic coordinates and Euler angles. The performance of these operators has been systematically investigated. For atomic systems, it is found that a mix of operators containing a coordinate-averaging operator is optimal. For angular coordinates, the situation is less clear. It appears that inversion and two-point crossover operators are the best choice. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1233-1244
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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