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A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory

American Institute of Physics

Author: Solà i Puig, Miquel
Mestres i López, Jordi
Carbó-Dorca, Ramon
Duran i Portas, Miquel
Date: 2020 February 15
Abstract: A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory
Document access: http://hdl.handle.net/2072/372765
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Electrons -- Distribució
Funcional de densitat, Teoria del
Molècules
Density functionals
Electron distribution
Molecules
Title: A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
Type: info:eu-repo/semantics/article
Repository: Recercat

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