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Effect of basis set superposition error on the electron density of molecular complexes

The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE causes artificial delocalizations which modify the first order electron density. The mechanism of this effect is assessed for the hydrogen fluoride dimer with several basis sets. The BSSE-corrected first-order electron density is obtained using the chemical Hamiltonian approach versions of the Roothaan and Kohn-Sham equations. The corrected densities are compared to uncorrected densities based on the charge density critical points. Contour difference maps between BSSE-corrected and uncorrected densities on the molecular plane are also plotted to gain insight into the effects of BSSE correction on the electron density

American Institute of Physics

Author: Salvador Sedano, Pedro
Fradera i Llinàs, Xavier
Duran i Portas, Miquel
Date: 2020 February 15
Abstract: The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE causes artificial delocalizations which modify the first order electron density. The mechanism of this effect is assessed for the hydrogen fluoride dimer with several basis sets. The BSSE-corrected first-order electron density is obtained using the chemical Hamiltonian approach versions of the Roothaan and Kohn-Sham equations. The corrected densities are compared to uncorrected densities based on the charge density critical points. Contour difference maps between BSSE-corrected and uncorrected densities on the molecular plane are also plotted to gain insight into the effects of BSSE correction on the electron density
Document access: http://hdl.handle.net/2072/372754
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Funcional de densitat, Teoria del
Sistemes hamiltonians
Error analysis (Mathematics)
Density functionals
Hamiltonian systems
Electrons -- Distribució
Electron distribution
Title: Effect of basis set superposition error on the electron density of molecular complexes
Type: info:eu-repo/semantics/article
Repository: Recercat

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