Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis-Reference-Cited by-同舟云学术

Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis

Published:2018-06 Issue: Volume:701 Page:103-108
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Tada Kohei,Koga Hiroaki,Okumura Mitsutaka,Tanaka Shingo

Funder

JSPS KAKENHI

Ministry of Education, Culture, Sports, Science, and Technology, Japan

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference28 articles.

1. Cohesion in Monovalent Metals

2. Stability of Hartree-Fock States

3. New Developments in Molecular Orbital Theory

4. Self-Consistent Equations Including Exchange and Correlation Effects

5. Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

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