Related Experiment Video
Updated: Jun 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
On the basis-set dependence of local and integrated electron density properties: Application of a new computer
Anatoliy Volkov1, Tibor Koritsanszky, Michal Chodkiewicz
1Department of Chemistry, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA. avolkov@mtsu.edu
Abstract:
A new computer program for post-processing analysis of quantum-chemical electron densities is described. The code can work with Slater- and Gaussian-type basis functions of arbitrary angular momentum. It has been applied to explore the basis-set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple-zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis-set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple-zeta/higher level with Gaussian/Slater functions.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
07:24Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Related Concept Videos
The Quantum-Mechanical Model of an Atom
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
π Electron Effects on Chemical Shift: Overview
Crystal Density
Atomic Radii and Effective Nuclear Charge
The Energies of Atomic Orbitals