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physics.chem-ph2026
Serially Improved GTOs for Molecular Applications (SIGMA): basis sets from monovalent ions
Ignacio Ema, Guillermo Ramirez, Rafael Lopez +1
A new family of ionic basis sets, denoted iσXZ1, is presented for molecular calculations on systems containing monovalent ions. The basis sets extend the SIGMA family by explicitly…
physics.chem-ph1998★ 35 cited
Molecular calculations with B functions
E. O. Steinborn, H. H. H. Homeier, I. Ema +2
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction in…