A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

By Holger Kruse, Stefan Grimme. Journal of Chemical Physics, 2012

740 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/fe30dc5063c8eeff18f65bde6fd5ebf9c12571cc

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In Atomic and Molecular Physics, and Optics

1. Nery Villegas‐Escobar
2. D. Cortés-Arriagada
3. Daniela E. Ortega

In Spectroscopy

1. Nery Villegas‐Escobar
2. D. Cortés-Arriagada
3. Daniela E. Ortega

Citations in the corpus

• Density functional theory: Foundations reviewed (2014, neutral): “[360–370,324,371–381].”
• Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments (2018, methodology): “Basis set superposition errors were corrected with the geometrical counterpoise method gCP[57].”