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


                                                                        term:   October 27 - December 28, 2003
Completed tasks:
  1. Web-site for project on Pseudopotentials
  2. Final Report on the Pseudopotentials project.
  3. Optimizations of cell parameters and atomic coordinates of Nitromethane with HF, LDA, PBE, PBE1, B3PW, and B3LYP density functionals.
  4. Calculations of the Cohesive Energy for Nitromethane.

Work in progress:

Calculations of Equation of State and Elastic Constants for solid Nitromethane.



Dr. Eugene Heifets,