Interacting Quantum Atoms:  A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

2005 ◽  
Vol 1 (6) ◽  
pp. 1096-1109 ◽  
Author(s):  
M. A. Blanco ◽  
A. Martín Pendás ◽  
E. Francisco
Keyword(s):  
Quantum Theory ◽  
Atoms In Molecules ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

scholarly journals Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments

2018 ◽  
Vol 9 (12) ◽  
pp. 3111-3121 ◽  
Author(s):  
Felix Engelhardt ◽  
Christian Maaß ◽  
Diego M. Andrada ◽  
Regine Herbst-Irmer ◽  
Dietmar Stalke
Keyword(s):  
Quantum Theory ◽  
Dft Calculations ◽  
Charge Density ◽  
Decomposition Analysis ◽  
Atoms In Molecules ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Lithium Amide ◽  
Experimental Charge Density ◽  
Amide Versus

We investigated [{(Me2NCH2)2(C4H2N)}Li]2 (1) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA).

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

2014 ◽  
Vol 16 (31) ◽  
pp. 16780-16789 ◽  
Author(s):  
Ekaterina V. Bartashevich ◽  
Ángel Martín Pendás ◽  
Vladimir G. Tsirelson
Keyword(s):  
Quantum Theory ◽  
Interaction Analysis ◽  
Intramolecular Interactions ◽  
Atoms In Molecules ◽  
Covalent Interaction ◽  
Atomic Interactions ◽  
Interacting Quantum Atoms

The intramolecular interactions in substituted trinitromethanes, XC(NO2)3 (X = F, Cl, I, H) are studied and clarified by using a combination of the Quantum Theory of Atoms in Molecules (QTAIM), the non-covalent interaction analysis and the Interacting Quantum Atoms (IQA) methods.

A Molecular Energy Decomposition Scheme for Atoms in Molecules

2005 ◽  
Vol 2 (1) ◽  
pp. 90-102 ◽  
Author(s):  
E. Francisco ◽  
A. Martín Pendás ◽  
M. A. Blanco
Keyword(s):  
Atoms In Molecules ◽  
Energy Decomposition ◽  
Decomposition Scheme
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