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We theoretically derive and validate with large scale simulations aremarkably accurate power law scaling of errors for the restricted active spacedensity matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] inelectronic structure calculations. This yields a new extrapolation method,DMRG-RAS-X, which reaches chemical accuracy for strongly correlated systemssuch as the Chromium dimer, dicarbon up to a large cc-pVQZ basis, and even alarge chemical complex like the FeMoco with significantly lower computationaldemands than previous methods. The method is free of empirical parameters,performed robustly and reliably in all examples we tested, and has thepotential to become a vital alternative method for electronic structurecalculations in quantum chemistry, and more generally for the computation ofstrong correlations in nuclear and condensed matter physics.

Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations