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The Journal of Chemical Physics|April 17, 2026
Reaching precise proton affinities in non-Born-Oppenheimer calculationsLuukas Nikkanen, Susi LehtolaThe Journal of Chemical Physics|April 10, 2020
Polarized Gaussian basis sets from one-electron ionsSusi LehtolaJournal of Chemical Theory and Computation|January 18, 2019
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet EfficientSusi LehtolaThe Journal of Chemical Physics|January 3, 2020
Curing basis set overcompleteness with pivoted Cholesky decompositionsSusi LehtolaJournal of Chemical Theory and Computation|September 4, 2023
Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis SetsSusi LehtolaJournal of Chemical Theory and Computation|October 6, 2021
Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis SetsSusi LehtolaThe Journal of Physical Chemistry. A|May 2, 2023
Atomic Electronic Structure Calculations with Hermite Interpolating PolynomialsSusi LehtolaJournal of Computational Chemistry|December 10, 2014
Automatic algorithms for completeness-optimization of Gaussian basis setsSusi LehtolaThe Journal of Chemical Physics|November 10, 2023
A call to arms: Making the case for more reusable librariesSusi LehtolaJournal of Chemical Theory and Computation|June 24, 2023
Accuracy of a Recent Regularized Nuclear PotentialSusi LehtolaPageof 5