Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.

Literature DB >> 18601322

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.

Benjamin G Janesko¹, Gustavo E Scuseria.

Abstract

Semilocal density functional theory predictions for the barrier heights of representative hydrogen transfer, heavy-atom transfer, and nucleophilic substitution reactions are significantly improved in non-self-consistent calculations using Hartree-Fock orbitals. Orbitals from hybrid calculations yield related improvements. These results provide insight into compensating for one-electron self-interaction error in semilocal density functional theory.

Entities: Chemical

Mesh：

Year: 2008 PMID： 18601322 PMCID： PMC2809668 DOI： 10.1063/1.2940738

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

13 in total

1. Generalized Gradient Approximation Made Simple.

Authors:
Journal: Phys Rev Lett Date: 1996-10-28 Impact factor: 9.161

2. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods.

Authors: Yan Zhao; Núria González-García; Donald G Truhlar
Journal: J Phys Chem A Date: 2005-03-10 Impact factor: 2.781

3. Many-electron self-interaction error in approximate density functionals.

Authors: Paula Mori-Sánchez; Aron J Cohen; Weitao Yang
Journal: J Chem Phys Date: 2006-11-28 Impact factor: 3.488

4. Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals.

Authors: Adrienn Ruzsinszky; John P Perdew; Gábor I Csonka; Oleg A Vydrov; Gustavo E Scuseria
Journal: J Chem Phys Date: 2006-11-21 Impact factor: 3.488

5. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

Authors: Yan Zhao; Donald G Truhlar
Journal: J Chem Phys Date: 2006-11-21 Impact factor: 3.488

1. What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite.

Authors: Golokesh Santra; Jan M L Martin
Journal: J Chem Theory Comput Date: 2021-02-24 Impact factor: 6.006

1 in total

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.

1. Generalized Gradient Approximation Made Simple.

2. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods.

3. Many-electron self-interaction error in approximate density functionals.

4. Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals.

5. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

6. Assessment of a long-range corrected hybrid functional.

7. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals.

8. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions.

9. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

10. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

1. What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite.