Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

2015 ◽  
Vol 143 (21) ◽  
pp. 215101 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Javier Segarra-Martí ◽  
Manuela Merchán ◽  
Daniel Roca-Sanjuán
Keyword(s):  
Perturbation Theory ◽  
Electron Attachment ◽  
Low Energy ◽  
Order Perturbation ◽  
Dissociative Electron Attachment ◽  
Complete Active Space ◽  
Active Space ◽  
Low Energy Electrons ◽  
Dna Nucleobases ◽  
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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