Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
نویسندگان
چکیده
منابع مشابه
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT).
An interaction between two atoms, bonded or non-bonded, consists of interatomic contributions: electrostatic energy, exchange energy and electronic correlation energy. Together with the intra-atomic energy of an atom, these contributions are the basic components of the Interacting Quantum Atom (IQA) energy decomposition scheme. Here, we investigate IQA's proper use in conjunction with an explic...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c5cp07021j