On the origin of spurious errors in many-body expansion for water cluster
作者： Soumen Saha , M Ram Vivek , G Narahari Sastry
DOI: 10.1007/S12039-017-1303-5
关键词:
摘要: Many-body expansion (MBE) has been carried out to investigate two- five-body energy terms and their contributions the interaction (IE) of ( $$\hbox {H}_{2}\hbox {O})_{15}$$ cluster. We have observed that erroneous contribution many-body on IE originated from cheaper convergence thresholds set as default in popular quantum mechanics packages. The propagation errors smaller higher-body terms, due combinatorial nature MBE, is also observed. Synopsis This study makes an attempt effect criteria results criteria.
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