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Updated: Aug 20, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Automated generation of coupled-cluster diagrams: implementation in the multireference state-specific coupled-cluster
Dmitry I Lyakh1, Vladimir V Ivanov, Ludwik Adamowicz
1Department of Chemistry, Kharkov National University, Kharkov, Ukraine.
Abstract:
An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled-cluster (CC) method with an arbitrary level of the electronic excitations has been developed. The method was implemented in the general case as well as for specific application in the state-specific multireference coupled-cluster theory (SSMRCC) based on the concept of a "formal reference state." The algorithm was tested in SSMRCC calculations describing dissociation of a single bond and in calculations describing simultaneous dissociation of two single bonds--the problem requiring up to six-particle excitations in the CC operator.
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