Related Experiment Video
Updated: Nov 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and
Sahil Gulania1, Eirik F Kjønstad2, John F Stanton3
1Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Abstract:
We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Related Concept Videos
Hybridization of Atomic Orbitals II
Molecular Orbital Theory II
Equation of Motion: Center of Mass
Internal forces between any pair of particles manifest as collinear pairs of equal magnitude but opposite directions,...
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
Molecular Orbital Theory I
Hybridization of Atomic Orbitals I