Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach

2009 ◽  
Vol 113 (20) ◽  
pp. 5972-5984 ◽  
Author(s):  
Sudip Chattopadhyay ◽  
Uttam Sinha Mahapatra ◽  
Rajat K. Chaudhuri
Keyword(s):  
Perturbation Theory ◽  
Oxygen Molecule ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Specific Approach

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

Analytical energy gradients for internally contracted second-order multireference perturbation theory

2003 ◽  
Vol 119 (10) ◽  
pp. 5044-5057 ◽  
Author(s):  
Paolo Celani ◽  
Hans-Joachim Werner
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory

Gas-Phase Kinetics Study of Reaction of OH Radical with CH3NHNH2 by Second-Order Multireference Perturbation Theory

2012 ◽  
Vol 116 (21) ◽  
pp. 5045-5056 ◽  
Author(s):  
Hongyan Sun ◽  
Peng Zhang ◽  
Chung K. Law
Keyword(s):  
Perturbation Theory ◽  
Gas Phase ◽  
Second Order ◽  
Oh Radical ◽  
Kinetics Study ◽  
Multireference Perturbation Theory ◽  
Gas Phase Kinetics

scholarly journals Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

2015 ◽  
Vol 31 (11) ◽  
pp. 2064-2076 ◽  
Author(s):  
Zhi-Hui. FAN ◽  
◽  
Fei-Wu. CHEN
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Electron Affinities ◽  
Multireference Perturbation Theory

One-electron properties of molecules calculated using second-order multireference perturbation theory

1995 ◽  
Vol 53 (2) ◽  
pp. 149-160 ◽  
Author(s):  
P. M. Kozlowski ◽  
E. R. Davidson
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory

scholarly journals Relativistic Multireference Perturbation Theory and ItsSemi-Approximate Second-Order Form

2014 ◽  
Vol 13 (1) ◽  
pp. 32-42 ◽  
Author(s):  
Satoshi SUZUKI ◽  
Ryo EBISUZAKI ◽  
Yoshihiro WATANABE ◽  
Haruyuki NAKANO
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
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