Dear everyone, My first question is: where can I get the celebrated Simplex script for basis set optimization?
And the second is about the partial core correction in the pseodupotentials. The other day I used the web interface to Atom by the Octopus team. They offer two options for the pcc, exchange correction and Hartree correction (which is, I figure, exchange + Hartree). It turns out that SIESTA refuses to use the PP with the Hartree correction. The question is, why is that, is it going to change some day, and what exactly is this Hartree correction. Best regards, Vasilii
