![Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5933/TOC-Subject-Sample-2021-Engineering-Tech.jpg"})
ABSTRACT
The all-electron-derived pseudopotential (AEPP) scheme recently proposed has been extended to simulate non-spherical frozen-core entities. As an application, the embedding of an iodine anion in a cage of frozen water molecules is considered. It is shown that the AEPP approach which is intermediate between a pseudopotential and an all-electron frozen-core treatment has a good cost/performance ratio for the evaluation of the I− polarisability.
GRAPHICAL ABSTRACT
Keywords:
Acknowledgements
The author is indebted to P. Pulay who drew his attention to the problem of I−(H2O)n.
Supplemental data for this article can be accessed at http://dx.doi.org/10.1080/00268976.2015.1116716.
Disclosure statement
No potential conflict of interest was reported by the author.