scholarly journals Energy Decomposition Analysis Method for Metallic Systems

2021 ◽  
Author(s):  
Han Chen ◽  
Chris-Kriton Skylaris
Keyword(s):  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Metallic Systems

In this work, we present the first extension of an energy decomposition analysis (EDA) method to metallic systems. We extend the theory of our Hybrid Absolutely Localized Molecular Orbitals (HALMO)...

scholarly journals Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

2016 ◽  
Vol 18 (33) ◽  
pp. 23067-23079 ◽  
Author(s):  
Paul R. Horn ◽  
Yuezhi Mao ◽  
Martin Head-Gordon
Keyword(s):  
Second Generation ◽  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Second generation of variational energy decomposition analysis method based on absolutely localized molecular orbitals.

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