Report on 
Generation of Pseudopotentials for 
Quantum Mechanical Calculations with SeqQuest Code.

    

                                                                        term:   August 05 - September 14, 2003
Completed tasks:

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,

 09.16.2003