On the origin of spurious errors in many-body expansion for water cluster
| Autor: | M Ram Vivek, Soumen Saha, G. Narahari Sastry |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Physics
Discrete mathematics Propagation of uncertainty 010304 chemical physics General Chemistry Interaction energy 010402 general chemistry 01 natural sciences Many body 0104 chemical sciences Computational chemistry 0103 physical sciences Convergence (routing) Cluster (physics) Water cluster Spurious relationship Energy (signal processing) |
| Zdroj: | Journal of Chemical Sciences. 129:1053-1060 |
| ISSN: | 0973-7103 0974-3626 |
| DOI: | 10.1007/s12039-017-1303-5 |
| Popis: | Many-body expansion (MBE) has been carried out to investigate two- to five-body energy terms and their contributions to the interaction energy (IE) of ( $$\hbox {H}_{2}\hbox {O})_{15}$$ cluster. We have observed that the erroneous contribution of many-body terms on IE originated from cheaper convergence thresholds set as default in popular quantum mechanics packages. The propagation of errors from smaller to higher-body terms, due to the combinatorial nature of MBE, is also observed. Synopsis This study makes an attempt to investigate the effect of convergence criteria on two- to five-body energy terms and their contributions to the interaction energy of ( $$\hbox {H}_{2}\hbox {O})_{15}$$ cluster. The erroneous results of many-body terms originated from cheaper convergence thresholds set as default criteria. |
| Databáze: | OpenAIRE |
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