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physics.chem-ph2026
Coupled Cluster Amplitude Extrapolation in Geometry Optimization
Jonas Beck, Michele Nottoli, Tommaso Nottoli +3
In this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton s…
math.NA2026
On the Regularity and Interpolation of Coupled Cluster Amplitudes in Canonical Orbital Basis
Jonas Beck, Benjamin Stamm
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation,…