Related Experiment Video
Updated: Mar 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Localized Orbitals for Incremental Evaluations of the Correlation Energy within the Domain-Specific Basis Set
1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany.
Abstract:
A modified version of the Boys localization method is proposed in order to make the domain-specific basis set approach in the framework of the incremental scheme (J. Chem. Phys. 2008, 129, 244105) generally applicable. The method optimizes the molecular orbitals in one atomic orbital basis set to be similar to localized molecular orbitals in a second atomic orbital basis set under the constraint that the molecular orbitals stay orthonormal. The procedure is tested for RI-MP2 incremental correlation energy expansions for aromatic systems like naphthalene, anthracene, and tetracene as well as for conjugated hydrocarbon chains like C20H2, C20H22, or p-quaterphenyle. For all investigated systems, a rapid convergence of the incrementally expanded correlation energies to the exact RI-MP2 energies is found. Furthermore, the systematic improvability of the approach is demonstrated.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
The Energies of Atomic Orbitals
Electron Orbital Model
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
Molecular Orbital Theory I
Atomic Orbitals
Molecular Orbital Theory II
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...