P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Even when starting with very poor initial guess, the iterative configuration interaction (iCI)
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …

We report ground-and excited-state dipole moments and oscillator strengths (computed in
different “gauges” or representations) of full configuration interaction (FCI) quality using the …

The full configuration interaction (FCI) method is only applicable to small molecules with few
electrons in moderate size basis sets. One of the main alternatives to obtain approximate …

We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …

Selected configuration interaction (SCI) methods have emerged as state-of-the-art
methodologies for achieving high accuracy and generating benchmark reference data for …

Thanks to the high compression of the matrix product state (MPS) form of the wave function
and the efficient site-by-site iterative sweeping optimization algorithm, the density matrix …

In a recent paper, we proposed the adaptive shift method for correcting undersampling bias
of the initiator-full configuration interaction (FCI) quantum Monte Carlo. The method allows …