Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: March 3 - March 16, 2003
I generated pseudopotentials for Sc, V, Cr, Mn, Fe, Zn, La, Bi.
I completed basis set optimizations for V, Cr, Mn, Fe, Zn.
Work in progress:
- Basis set optimization for La, Bi, Sc.
- Optimizations of reference occupation numbers for V, Cr, Mn, Fe, Zn.
Dr. Eugene Heifets,