Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways

2014 ◽  
Vol 141 (15) ◽  
pp. 154303 ◽  
Author(s):  
Miho Isegawa ◽  
Fengyi Liu ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Reaction Paths ◽  
Complete Active Space ◽  
Active Space ◽  
Energy Surfaces ◽  
Second Order Perturbation Theory

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...

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