Line Plot from Scientific Research

Difference between (4, 8) complete active space (CAS) trained eigenvector continuation and independently computed CAS energies at each geometry along the trajectory for N = 9 training points in a cc-pVDZ basis, and N = 14 training points in a cc-pVTZ basis. We stress that variationality with respect to this approximate training data is not expected, enabling the continued energies to be lower than the reference method, as shown. Source data are provided as a Source Data file.

DOI