scholarly journals Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

2017 ◽  
Vol 13 (10) ◽  
pp. 4829-4840 ◽  
Author(s):  
Takeshi Yanai ◽  
Masaaki Saitow ◽  
Xiao-Gen Xiong ◽  
Jakub Chalupský ◽  
Yuki Kurashige ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Renormalization Group ◽  
Density Matrix ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Density Matrix Renormalization Group ◽  
Complete Active Space ◽  
Active Space ◽  
Density Matrix Renormalization ◽  
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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