Research Explorer

Project

Ab initio study of wave function based and variationally optimized density matrices in relation to chemical bonding
Code
01D01907
Duration
01 October 2007 → 01 October 2009
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Analytical chemistry
    • Theoretical and computational chemistry
    • Other chemical sciences
Keywords
density matrices quantum chemistry chemical bond
 
Project description
 

Study of the second order density matrix based on advanced wave function methods and the study of the impact on chemical properties. Variational optimization of second order density matrices without evaluation of the wave function.