The Calculation of the Correlation Energy in Ground and Excited States: the n–Electron Valence State Perturbation Theory Approach

2007 ◽  
Author(s):  
Renzo Cimiraglia ◽  
Celestino Angeli ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Valence State ◽  
Correlation Energy ◽  
Theory Approach

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

2004 ◽  
Vol 121 (9) ◽  
pp. 4043-4049 ◽  
Author(s):  
Celestino Angeli ◽  
Stefano Borini ◽  
Mirko Cestari ◽  
Renzo Cimiraglia
Keyword(s):  
Perturbation Theory ◽  
Valence State ◽  
Second Order ◽  
Theory Approach

Calibration of the n-electron valence state perturbation theory approach

2004 ◽  
Vol 120 (10) ◽  
pp. 4619-4625 ◽  
Author(s):  
Remco W. A. Havenith ◽  
Peter R. Taylor ◽  
Celestino Angeli ◽  
Renzo Cimiraglia ◽  
Kenneth Ruud
Keyword(s):  
Perturbation Theory ◽  
Valence State ◽  
Theory Approach

Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach

2006 ◽  
Vol 124 (5) ◽  
pp. 054108 ◽  
Author(s):  
Celestino Angeli ◽  
Benoît Bories ◽  
Alex Cavallini ◽  
Renzo Cimiraglia
Keyword(s):  
Perturbation Theory ◽  
Valence State ◽  
Theory Approach ◽  
Third Order ◽  
Multireference Perturbation Theory

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

2020 ◽  
Vol 224 ◽  
pp. 333-347
Author(s):  
Katarzyna Pernal ◽  
Oleg V. Gritsenko
Keyword(s):  
Excited States ◽  
Correlation Energy ◽  
Correlation Effects ◽  
Dynamic Correlation

In this work we show that the presence of covalent and ionic configurations in a wavefunction gives rise to spatial regions where the effects of suppression and enhancement of correlation energy, respectively, dominate.

Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

2010 ◽  
Vol 114 (47) ◽  
pp. 12363-12368 ◽  
Author(s):  
Tetsuya Sakata ◽  
Yukio Kawashima ◽  
Haruyuki Nakano
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Multireference Perturbation Theory
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