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

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...

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

2014 ◽  
Vol 119 (29) ◽  
pp. 9056-9067 ◽  
Author(s):  
Marwa H. Farag ◽  
Manuel F. Ruiz-López ◽  
Adolfo Bastida ◽  
Gérald Monard ◽  
Francesca Ingrosso
Keyword(s):  
Interaction Energy ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Hydration Effect

A multireference energy decomposition scheme with respect to fragment valence states

1984 ◽  
Vol 64 (4) ◽  
pp. 259-263 ◽  
Author(s):  
F. Bernardi ◽  
A. Bottoni ◽  
M. A. Robb
Keyword(s):  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Valence States

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).

scholarly journals Nature and strength of chalcogen–π bonds

2018 ◽  
Vol 20 (43) ◽  
pp. 27592-27599 ◽  
Author(s):  
Marco Bortoli ◽  
Shah Masood Ahmad ◽  
Trevor A. Hamlin ◽  
F. Matthias Bickelhaupt ◽  
Laura Orian
Keyword(s):  
Molecular Orbital ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Molecular Orbital Theory ◽  
Energy Decomposition ◽  
Orbital Theory ◽  
Decomposition Scheme

We have analyzed the chalcogen–π bonding mechanism in a systematic series of model systems through Kohn–Sham molecular orbital theory and a quantitative energy decomposition scheme.

Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

2014 ◽  
Vol 118 (13) ◽  
pp. 2531-2542 ◽  
Author(s):  
Peifeng Su ◽  
Zhen Jiang ◽  
Zuochang Chen ◽  
Wei Wu
Keyword(s):  
Energy Decomposition ◽  
Decomposition Scheme
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