Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations-Reference-Cited by-同舟云学术

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Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations

Published:2017-06-12 Issue:38 Volume:23 Page:9122-9129
ISSN:0947-6539
Container-title:Chemistry - A European Journal
language:en
Short-container-title:Chem. Eur. J.

Author:

Varandas António J. C.¹,Martínez González Marco¹²,Montero-Cabrera Luis A.²,Garcia de la Vega José M.¹³

Affiliation:

1. Departamento de Química, and Centro de Química; Universidade de Coimbra; 3004-535 Coimbra Portugal

2. Universidad de La Habana; Facultad de Química; calle San Lázaro sn. 10400 La Habana Cuba

3. Departamento de Química Física Aplicada; Facultad de Ciencias; Universidad Autónoma de Madrid; 28049 Madrid Spain

Funder

Fundação para a Ciência e a Tecnologia, Portugal

Ministerio de Educación, Cultura y Deporte of Spain

European Cooperation in Science and Technology

Publisher

Wiley

Subject

General Chemistry,Catalysis,Organic Chemistry

Reference78 articles.

1. Inhomogeneous Electron Gas

2. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

3. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

4. Self-Consistent Equations Including Exchange and Correlation Effects

5. Nobel Lecture: Electronic structure of matter—wave functions and density functionals

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