scholarly journals Complete-active-space extended Koopmans theorem method

2021 ◽  
Vol 155 (5) ◽  
pp. 051102
Author(s):  
Ernest R. Davidson ◽  
Joseph Vincent Ortiz ◽  
Viktor N. Staroverov
Keyword(s):  
Complete Active Space ◽  
Active Space ◽  
Koopmans Theorem

scholarly journals Publisher’s Note: “Complete-active-space extended Koopmans theorem method” [J. Chem. Phys. 155, 051102 (2021)]

2021 ◽  
Vol 155 (8) ◽  
pp. 089901
Author(s):  
Ernest R. Davidson ◽  
Joseph Vincent Ortiz ◽  
Viktor N. Staroverov
Keyword(s):  
Chem Phys ◽  
Complete Active Space ◽  
Active Space ◽  
Koopmans Theorem

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...

scholarly journals Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Two Component ◽  
Self Consistent ◽  
Self Consistent Field
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