multireference perturbation theory
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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

scholarly journals On the Stability of Cu5 Catalysts in Air Using Multireference Perturbation Theory

2019 ◽  
Vol 123 (44) ◽  
pp. 27064-27072 ◽  
Author(s):  
Alexandre Zanchet ◽  
Patricia López-Caballero ◽  
Alexander O. Mitrushchenkov ◽  
David Buceta ◽  
Manuel Arturo López-Quintela ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Multireference Perturbation Theory ◽  
The Stability

scholarly journals Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization

2019 ◽  
Vol 1 (4) ◽  
pp. 1553-1559
Author(s):  
Christopher Ehlert ◽  
Ian P. Hamilton
Keyword(s):  
Magnetic Properties ◽  
Perturbation Theory ◽  
Ab Initio ◽  
Gold Cluster ◽  
Gold Clusters ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Iron Doped

Magnetic properties of small- and nano-sized iron doped gold clusters are calculated at the level of second order multireference perturbation theory.

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