AI Article Synopsis
- The multilevel coupled cluster (MLCC) framework is enhanced to include triplet excitation energies, using singles and perturbative doubles (MLCC2) and singles and doubles (MLCCSD) levels.
- This approach optimizes orbital partitioning and restricts higher-order excitations, leading to computational efficiency while preserving accuracy.
- The study uses correlated natural transition orbitals (CNTOs) to define active orbitals, comparing the new MLCC methods' performance against standard coupled cluster algorithms, particularly in calculating singlet-triplet gaps relevant for organic light-emitting diodes.
Article Abstract
We extend the multilevel coupled cluster framework with triplet excitation energies at the singles and perturbative doubles (MLCC2) and singles and doubles (MLCCSD) levels of theory. In multilevel coupled cluster theory, we partition the orbitals and restrict the higher-order excitations in the cluster operator to a set of active orbitals. With an appropriate choice of these orbitals, the multilevel approach can give significant computational savings while maintaining the high accuracy of standard coupled cluster theory. In this work, we generated active orbitals from approximate correlated natural transition orbitals (CNTOs). The CNTOs form a compact orbital space specifically tailored to describe the triplet excited states of interest. We compare the performance of MLCCSD and MLCC2, in terms of cost and accuracy, to those of their standard coupled cluster counterparts (CC2 and CCSD) and finally show proof-of-concept calculations of the singlet-triplet gaps of molecules that are of interest for their potential use in organic light-emitting diodes.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10687868 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.3c00763 | DOI Listing |
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