Automated generation of coupled-cluster diagrams: implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference.
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.
Lyakh
Dmitry I
DI
Department of Chemistry, Kharkov National University, Kharkov, Ukraine.
Ivanov
Vladimir V
VV
Adamowicz
Ludwik
L