Basis set optimizations for Br, K, Rb.
Occupation numbers parameters are optimized for Li, Cl, K, Ca, Sc, V, Cr, Mn, Fe, Co, Cu, Zn, Ga, As, Rb, Sr, Y, Zr, Nb, Tc, Ru, Pd, Ag, Cd, Sn, Sb, I, Cs, Ba, La, Hf, Ta, W, Os, Ir, Hg, Tl, Pb, Bi.
Installation of sequential version of CRYSTAL2003 on Linux and IRIX computers in the group.
Work in progress:
Optimization of occupation numbers for Br, Re, Rh, Au, Se, In.
Collecting results of the project (pseudopotentials and basis sets) on Web-pages.
Installation of parallel version of CRYSTAL2003 on Linux and IRIX computers in the group.
Dr. Eugene Heifets,