Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods

2005 ◽  
Vol 109 (30) ◽  
pp. 6762-6772 ◽  
Author(s):  
David C. Graham ◽  
Gregory J. O. Beran ◽  
Martin Head-Gordon ◽  
Gemma Christian ◽  
Robert Stranger ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Functional Theory ◽  
Molybdenum Complexes ◽  
Nitrogen Activation

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

2010 ◽  
Vol 88 (8) ◽  
pp. 858-865 ◽  
Author(s):  
Pablo Jaque ◽  
José V. Correa ◽  
Frank De Proft ◽  
Alejandro Toro-Labbé ◽  
Paul Geerlings
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Pericyclic Reactions ◽  
Dual Descriptor ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Linear Path ◽  
Initial Hardness ◽  
Linear And Nonlinear

In our continuous effort to retrieve the Woodward–Hoffmann rules from conceptual density functional theory (DFT), we have examined the last type of pericyclic reactions, i.e., chelotropic reactions. Both the initial hardness response and the dual descriptor have been investigated to predict the allowed and forbidden character for the addition of SO2 to butadiene (4n system) and 1,3,5-hexatriene (4n + 2 system). It is shown that with both electronic descriptors, the conrotatory/disrotatory mode for the linear and nonlinear mechanisms are retrieved based on a density-only approach, free from consideration of orbital and (or) wave function symmetry. The dual descriptor moreover reveals that stabilizing interactions are presented only for the linear path, which can be considered as an overall favourable mechanism for a chelotropic reaction.

scholarly journals Separated-pair approximation and separated-pair pair-density functional theory

2016 ◽  
Vol 7 (3) ◽  
pp. 2399-2413 ◽  
Author(s):  
Samuel O. Odoh ◽  
Giovanni Li Manni ◽  
Rebecca K. Carlson ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Pair Approximation ◽  
Functional Theory ◽  
Complete Active Space ◽  
Pair Density ◽  
Comparable Accuracy ◽  
The Cost

Here we present the separated-pair approximation for wave function theory and show that it performs almost as well as the more demanding complete active space approximation. We show that the combination of an SP wave function with an on-top density functional yields comparable accuracy to CASPT2 at a small fraction of the cost.

scholarly journals Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory

2015 ◽  
Vol 11 (5) ◽  
pp. 2221-2233 ◽  
Author(s):  
Micael J. T. Oliveira ◽  
Benoit Mignolet ◽  
Tomasz Kus ◽  
Theodoros A. Papadopoulos ◽  
F. Remacle ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Electron Dynamics ◽  
Functional Theory ◽  
Ultrafast Electron Dynamics
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