scholarly journals Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

2016 ◽  
Vol 120 (10) ◽  
pp. 1756-1762 ◽  
Author(s):  
J. C. Sancho-García ◽  
A. J. Pérez-Jiménez ◽  
M. Savarese ◽  
E. Brémond ◽  
C. Adamo
Keyword(s):  
Open Shell ◽  
Density Functionals ◽  
Orbital Optimization

scholarly journals Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System

2020 ◽  
Author(s):  
Jorge Martínez-Araya ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Open Shell ◽  
Density Functionals ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Shell System ◽  
Global And Local ◽  
First Time ◽  
Local Reactivity Descriptors

The KID (Koopmans in DFT) procedure usually applies in organic molecules of the closed–shell type. We used the KID procedure in an open–shell system for the first time to choose the most suitable density functional to compute global and local reactivity descriptors coming from the Conceptual Density–Functional Theory. From a set of 18 density functionals spread from the second until the fourth rung of the Jacob’s ladder: BP86, B97-D, BLYP, CAM-B3LYP, M06-L, M11-L, MN12-L, B3LYP, PBE0, N12-SX, M06-2X, M11, MN12-SX, CAM-B3LYP, LC-ωHPBE, ωB97X-D, APFD, MN15 and MN15-L, we concluded that CAM-B3LYP provides the best outcome.

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals
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