Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F and Al-Cl using the pseudopotentials of (Goedecker, Teter and Hutter 1996 Phys. Rev. B 54 1703) by minimizing the total energy of dimers. We found that this procedure causes the Gaussians to be somewhat more localized than the usual procedure, where the exponents are optimized for atoms. We further found th