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physics.comp-ph2020★ 32 cited
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
physics.comp-ph2020★ 31 cited
Polarized Gaussian basis sets from one-electron ions
Susi Lehtola
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions …