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Global optimization of clusters of rigid molecules using the artificial bee colony algorithm.
1Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. zhangjunqcc@gmail.com m.dolg@uni-koeln.de.
Physical Chemistry Chemical Physics : PCCP
|January 8, 2016
Summary
The ABCluster software now optimizes rigid molecular clusters using an artificial bee colony algorithm. This method successfully located global minima for various chemical clusters, including water and methanol.
Area of Science:
- Computational Chemistry
- Chemical Physics
- Molecular Modeling
Background:
- Global optimization of molecular clusters is crucial in chemistry.
- Previous work introduced the artificial bee colony (ABC) algorithm for atomic clusters (ABCluster software).
Purpose of the Study:
- Extend the ABCluster software to optimize clusters of rigid molecules.
- Validate the extended algorithm's performance on benchmark systems.
Main Methods:
- Adaptation of the artificial bee colony (ABC) algorithm for rigid molecular clusters.
- Benchmarking using TIP4P water clusters (H2O)N, N ≤ 20.
- Application to diverse systems: microhydration, methanol microsolvation, nonpolar, and ion-aromatic clusters.
Main Results:
- Successfully located all global minima for TIP4P water clusters up to N=20.
- Obtained results for various molecular clusters consistent with existing experimental and theoretical data.
- Demonstrated the efficacy of the extended ABCluster software for rigid molecular cluster optimization.
Conclusions:
- The extended ABCluster software effectively optimizes rigid molecular clusters.
- The artificial bee colony algorithm is a viable approach for global optimization in molecular cluster studies.
- The findings support the reliability of computational methods in predicting cluster structures.
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