Related Experiment Video
Updated: Mar 29, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method
1Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, Connecticut 06492, United States.
Abstract:
The effect of the solvent on the structure of a molecule in an electronic excited state cannot be neglected. However, the computational cost of including explicit solvent molecules around the solute becomes rather onerous when an accurate method such as the equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed. Solvation continuum models like the polarizable continuum model (PCM) provide an efficient alternative to explicit models, since the solvent conformational average is implicit and the solute-solvent mutual polarization is naturally accounted for. In this work, the coupling of EOM-CCSD and PCM in a state specific approach is presented for the evaluation of energy and analytic energy gradients. Also, various approximations are explored to maintain the computational cost comparable to gas phase EOM-CCSD. Numerical examples are used to test the different schemes.
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
01:16Potential-Energy Criterion for Equilibrium
01:27π Electron Effects on Chemical Shift: Overview
01:14Molecular Spectroscopy: Absorption and Emission
02:28Electronic 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...
01:01Energy Bands in Solids
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
02:35Energetics of Solution Formation
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Formation of the solution requires the solute–solute and solvent–solvent...