Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

S. Fux, C.R. Jacob, J. Neugebauer, L. Visscher, M. Reiher

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Abstract

The frozen-density embedding (FDE) scheme [Wesolowski and Warshel, J. Phys. Chem. 97, 8050 (1993)] relies on the use of approximations for the kinetic-energy component v
Original languageEnglish
Pages (from-to)164101
JournalJournal of Chemical Physics
Volume132
DOIs
Publication statusPublished - 2010

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