scholarly journals Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

2013 ◽  
Vol 9 (12) ◽  
pp. 5277-5285 ◽  
Author(s):  
Michael N. Weaver ◽  
Kenneth M. Merz ◽  
Dongxia Ma ◽  
Hyun Jung Kim ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Complete Active Space ◽  
Active Space ◽  
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...

Sign in / Sign up

Export Citation Format

Share Document