Work

Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets

Year: 2022

Type: article

Abstract: SCAN-3c implementation with STOs is a promising alternative to the original implementation with GTOs and can be generally used for a broad field of quantum chemical problems.

Source: The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.2c02951

Authors: Thomas Gasevic, Julius B. Stückrath, Stefan Grimme, Markus Bursch

Institutions: University of Bonn, Max-Planck-Institut für Kohlenforschung

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Verband der Chemischen Industrie, Max-Planck-Gesellschaft

OpenAlex ID: W4281699277

FWCI: 3.486

Cites: 104

Cited by: 51

Related to: 10