Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecules in Solution with Multireference Perturbation Theory

2020 ◽  
Vol 16 (8) ◽  
pp. 4865-4873
Author(s):  
Ryosuke Y. Shimizu ◽  
Takeshi Yanai ◽  
Daisuke Yokogawa
Keyword(s):  
Perturbation Theory ◽  
Multireference Perturbation Theory ◽  
Average Treatment ◽  
Excited Molecules ◽  
State Average

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

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
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