scholarly journals Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

2018 ◽  
Vol 20 (2) ◽  
pp. 794-801 ◽  
Author(s):  
Geng Dong ◽  
Ulf Ryde ◽  
Hans Jørgen Aa. Jensen ◽  
Erik D. Hedegård
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Wave Functions ◽  
Dynamical Correlation ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions.

A MinMax self-consistent-field approach for auxiliary density functional theory

2009 ◽  
Vol 130 (11) ◽  
pp. 114106 ◽  
Author(s):  
Andreas M. Köster ◽  
Jorge M. del Campo ◽  
Florian Janetzko ◽  
Bernardo Zuniga-Gutierrez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

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