Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory

2019 ◽  
Vol 15 (6) ◽  
pp. 3522-3536 ◽  
Author(s):  
Abhishek Khedkar ◽  
Michael Roemelt
Keyword(s):  
Perturbation Theory ◽  
Natural Orbital ◽  
Active Space ◽  
Occupation Numbers ◽  
Orbital Occupation

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...

Sign in / Sign up

Export Citation Format

Share Document