Work

Efficient state-interaction approach for the g -matrix analysis in high-spin molecules

Year: 2025

Type: article

Abstract: This work introduces an efficient method for evaluating g -shifts using RASCI wavefunctions and a property-driven orbital selection, achieving high accuracy with minimal computational cost.

Source: Physical Chemistry Chemical Physics

Authors: Antonio Cebreiro-Gallardo, David Casanova

Institutions: University of the Basque Country, Donostia International Physics Center, Ikerbasque

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: Diputación Foral de Gipuzkoa, Agencia Estatal de Investigación, NextGenerationEU

Awards: G1175115578, G1595359939, G2262748287, G280048558, G294895050, G300979063, G3480869486, G3834952833, G425668148, G5080475149, G7084143925, G8395670965

OpenAlex ID: W4408462411

FWCI: 1.156

Cites: 63

Cited by: 3

Related to: 10