Homogeneous Ni Catalysts for H2Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory

2010 ◽  
Vol 114 (48) ◽  
pp. 12716-12724 ◽  
Author(s):  
Shentan Chen ◽  
Simone Raugei ◽  
Roger Rousseau ◽  
Michel Dupuis ◽  
R. Morris Bullock
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Ni Catalysts ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Hartree Fock

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 Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach

2018 ◽  
Vol 149 (19) ◽  
pp. 194301 ◽  
Author(s):  
Emmanuel Giner ◽  
Barthélemy Pradines ◽  
Anthony Ferté ◽  
Roland Assaraf ◽  
Andreas Savin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Basis Set ◽  
Set Convergence ◽  
Functional Theory

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids

2009 ◽  
Vol 30 (4) ◽  
pp. 589-600 ◽  
Author(s):  
Wenbo Yu ◽  
Lei Liang ◽  
Zijing Lin ◽  
Sanliang Ling ◽  
Maciej Haranczyk ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Functional Theory
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