The journal of physical chemistry. A
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems.
Emmanuel Forson, Taylor Parsons, Marco Caricato
Published: 202510.1021/acs.jpca.5c04251
Abstract
In this work, we present an investigation of the role of basis set size on linear response (LR) calculations of electronic properties of extended systems using density functional theory with periodic boundary conditions (DFT-PBC) and Gaussian-type at…
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