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Updated: Feb 15, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Embedded Multireference Coupled Cluster Theory.

David J Coughtrie¹, Robin Giereth¹, Daniel Kats¹

¹Institute for Theoretical Chemistry, University of Stuttgart , 70569 Stuttgart, Germany.

Journal of Chemical Theory and Computation

|January 19, 2018

Summary

This summary is machine-generated.

This study integrates internally contracted multireference coupled cluster (icMRCC) theory with multireference perturbation theory (MRPT) for accurate energy calculations in complex systems. The novel embedding approach enables precise analysis of strongly correlated electronic structures.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Materials Science

Background:

Strongly correlated systems present significant challenges for electronic structure calculations.
Accurate computation of energy differences is crucial for understanding chemical and physical properties.

Purpose of the Study:

To develop and validate a new computational method for calculating energy differences in large, strongly correlated systems.
To enable accurate theoretical investigations of complex molecules and materials.

Main Methods:

Embedding internally contracted multireference coupled cluster (icMRCC) theory within multireference perturbation theory (MRPT).
Utilizing a complete active space self-consistent field (CASSCF) wave function with a partitioned orbital space.
Employing projected atomic orbitals (PAOs) for a truncated virtual space and a subtractive embedding approach for the environment, allowing for multilayer embedding.

Main Results:

Benchmark calculations demonstrate accuracy for biradical bond dissociation, spin splitting in a heterocyclic carbene and hydrated Fe(II), and super-exchange coupling in NiO.
Successful application to large transition metal complexes, including an iron complex (175 atoms) and a nickel complex (231 atoms), using a triple-ζ basis set.

Conclusions:

The developed icMRCC-MRPT embedding method provides a robust and accurate approach for studying large, strongly correlated systems.
This method significantly advances the capability to model complex chemical phenomena and material properties computationally.