Erratum: “An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method” [J. Chem. Phys. 139, 034107 (2013)]

2014 ◽  
Vol 140 (11) ◽  
pp. 119901 ◽  
Author(s):  
Ka Un Lao ◽  
John M. Herbert
Keyword(s):  
Perturbation Theory ◽  
Chem Phys ◽  
Energy Decomposition ◽  
Many Body ◽  
Decomposition Scheme ◽  
Body Energy

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 Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

2010 ◽  
Vol 491 (1-3) ◽  
pp. 86-90 ◽  
Author(s):  
Puspitapallab Chaudhuri ◽  
Sylvio Canuto
Keyword(s):  
Gas Phase ◽  
Energy Decomposition ◽  
Many Body ◽  
Body Energy ◽  
Hydrogen Bonded
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