Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

2003 ◽  
Vol 119 (2) ◽  
pp. 651-660 ◽  
Author(s):  
Timothy J. Dudley ◽  
Yuriy G. Khait ◽  
Mark R. Hoffmann
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Van Vleck

Analytical energy gradients for second-order multireference perturbation theory using density fitting

2013 ◽  
Vol 138 (10) ◽  
pp. 104104 ◽  
Author(s):  
Werner Győrffy ◽  
Toru Shiozaki ◽  
Gerald Knizia ◽  
Hans-Joachim Werner
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Density Fitting

Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

2009 ◽  
Vol 896 (1-3) ◽  
pp. 12-17 ◽  
Author(s):  
Mariachiara Pastore ◽  
Wissam Helal ◽  
Celestino Angeli ◽  
Stefano Evangelisti ◽  
Thierry Leininger ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Mixed Valence ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Mixed Valence Compound ◽  
A Charge
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