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DUGi: Ítem | Recercat - Effect of basis set superposition error on the electron density of molecular complexes

Ítem


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

Autor: Salvador Sedano, Pedro
Fradera i Llinàs, Xavier
Duran i Portas, Miquel
Resum: 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
Accés al document: http://hdl.handle.net/2072/116809
Llenguatge: eng
Editor: American Institute of Physics
Drets: Tots els drets reservats
Matèria: Anàlisi d’error (Matemàtica)
Funcional de densitat, Teoria del
Sistemes hamiltonians
Error analysis (Mathematics)
Density functionals
Hamiltonian systems
Títol: Effect of basis set superposition error on the electron density of molecular complexes
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

Matèries

Autors


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