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physics.chem-ph2022★ 94 cited
The chromium dimer: closing a chapter of quantum chemistry
Henrik R. Larsson, Huanchen Zhai, C. J. Umrigar +1
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so fa…
physics.chem-ph2009★ 10 cited
Compact and Flexible Basis Functions for Quantum Monte Carlo Calculations
F. R. Petruzielo, Julien Toulouse, C. J. Umrigar
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size a…