Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians-Reference-Cited by-同舟云学术

Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians

Published:2024 Issue:2 Volume:26 Page:1436-1442
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tan Jake A.¹^ORCID,Lao Ka Un²^ORCID

Affiliation:

1. Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, VA, USA

2. Department of Chemistry, Virginia Commonwealth University, Richmond, VA, USA

Abstract

The Lagrange-based Grassmann interpolation (G-Int) method has been extended for open-shell systems using restricted open-shell methods in building spin contamination-free potential energy surfaces.

Funder

National Energy Research Scientific Computing Center

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05437C

Reference28 articles.

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3. J. L.Sonnenberg , H. B.Schlegel and H. P.Hratchian , Spin Contamination in Inorganic Chemistry Calculations , John Wiley & Sons, Ltd , 2011

4. Study of MoNbOy (y = 2–5) Anion and Neutral Clusters Using Photoelectron Spectroscopy and Density Functional Theory Calculations: Impact of Spin Contamination on Single Point Calculations

5. Modeling the Photoelectron Spectra of MoNbO2– Accounting for Spin Contamination in Density Functional Theory

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