Related Experiment Video
Updated: Jun 22, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Computation of potential energy surfaces with the multireference correlation consistent composite approach
Benjamin Mintz1, T Gavin Williams, Levi Howard
1Department of Chemistry, Center for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203, USA.
Abstract:
A multireference composite method that is based on the correlation consistent Composite Approach (ccCA) is introduced. The developed approach, multireference ccCA, has been utilized to compute the potential energy surfaces (PESs) of N(2) and C(2), which provide rigorous tests for multireference composite methods due to the large multireference character that must be correctly described as the molecules dissociate. As well, PESs provide a stringent test of a composite method because all components of the method must work in harmony for an appropriate, smooth representation across the entire surface.
More Related Videos
Related Concept Videos
Potential-Energy Criterion for Equilibrium
Thermodynamic Potentials
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...
The Energies of Atomic Orbitals
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
The Van der Waals Equation

