MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes determine the correlated wavefunction, many practically important observables additionally require the left-hand $Λ$-amplitudes. We introduce MōLe-$Λ$, an extension of Molecular Orbital Learning (MōLe) that predicts the full ground-state coupled-cluster singles and doubles (CCSD) response state by jointly learning right-hand amplitudes $(T_1,T_2)$ and left-hand amplitudes $(Λ_1,Λ_2)$ from localized Hartree--Fock molecular orbitals. Architecturally, MōLe-$Λ$ ext...
| Authors | Andreas Burger, Luca Thiede, Abdulrahman Aldossary et al. |
|---|---|
| Primary category | cs.LG |
| Published | 28 May 2026 |
| Last updated at source | 28 May 2026 |
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