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Interaction energy; many-body expansion; (H& #8322; O)& #8321; & #8325; SCF convergence criteria; integration grid.

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 (H₂O)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.

SOUMEN SAHA M RAM VIVEK G NARAHARI SASTRY

Published

5 July 2017

Manuscript received

15 February 2017

Manuscript revised

9 May 2017

Accepted

24 May 2017

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