Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics

2021 ◽  
Author(s):  
Masaaki Saitow ◽  
Keisuke Hori ◽  
Ayaka Yoshikawa ◽  
Ryosuke Y. Shimizu ◽  
Daisuke Yokogawa ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Multireference Perturbation Theory ◽  
Benchmark Study ◽  
Solvation Models

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

The 1Δg Dioxygen Ene Reaction with Propene: A Density Functional and Multireference Perturbation Theory Mechanistic Study

2003 ◽  
Vol 9 (11) ◽  
pp. 2616-2626 ◽  
Author(s):  
Andrea Maranzana ◽  
Giovanni Ghigo ◽  
Glauco Tonachini
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Mechanistic Study ◽  
Multireference Perturbation Theory ◽  
Ene Reaction

Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom

1996 ◽  
Vol 54 (1) ◽  
pp. 343-356 ◽  
Author(s):  
James P. Finley ◽  
Rajat K. Chaudhuri ◽  
Karl F. Freed
Keyword(s):  
Perturbation Theory ◽  
Multireference Perturbation Theory ◽  
Convergence Behavior

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

scholarly journals Improved stochastic multireference perturbation theory for correlated systems with large active spaces

2020 ◽  
Vol 118 (19-20) ◽  
pp. e1802072 ◽  
Author(s):  
James J. Halson ◽  
Robert J. Anderson ◽  
George H. Booth
Keyword(s):  
Perturbation Theory ◽  
Correlated Systems ◽  
Multireference Perturbation Theory

Convergence behaviour of multireference perturbation theory: an indicator

1997 ◽  
Vol 90 (6) ◽  
pp. 1007-1012 ◽  
Author(s):  
HUUB J. J. VAN DAM ◽  
JOOP H. VAN LENTHE
Keyword(s):  
Perturbation Theory ◽  
Multireference Perturbation Theory ◽  
Convergence Behaviour

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
Sign in / Sign up

Export Citation Format

Share Document