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Pseudopotentials and modelpotentials

Published:2011-02-18 Issue:2 Volume:1 Page:200-210
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Cao Xiaoyan¹,Dolg Michael¹

Affiliation:

1. Institut für Theoretische Chemie,Universität zu Köln, Germany

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.28

Reference53 articles.

1. Relativistic Pseudopotentials

2. Chapter 14 Relativistic effective core potentials

3. Model Core Potentials: Theory and Applications

4. The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations

5. Relativistic effects in structural chemistry

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2. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory;Journal of Chemical Theory and Computation;2023-05-08

3. CRYSTAL23: A Program for Computational Solid State Physics and Chemistry;Journal of Chemical Theory and Computation;2022-12-11

4. Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials;Journal of Chemical Theory and Computation;2022-04-12

5. Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials;Journal of Chemical Theory and Computation;2022-03-21

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