Related Experiment Video
Updated: Jan 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first
Guangming Wang1, Abdulgani Annaberdiyev1, Cody A Melton1
1Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
Abstract:
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs) and also deriving additional ECPs to complete the ccECP table for H-Kr. For K and Ca, we develop Ne-core ECPs, and for the 4p main group elements, we construct [Ar]3d10-core potentials. Scalar relativistic effects are included in their construction. Our ccECPs reproduce AE spectra with significantly better accuracy than many existing pseudopotentials and show better overall consistency across multiple properties. The transferability of ccECPs is tested on monohydride and monoxide molecules over a range of molecular geometries. For the constructed ccECPs, we also provide optimized DZ-6Z valence Gaussian basis sets.
More Related Videos
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Related Concept Videos
The Energies of Atomic Orbitals
Atomic Radii and Effective Nuclear Charge
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...
Electron Configuration of Multielectron Atoms
Molecular Orbital Theory II
Atomic Orbitals