EFFICIENT ENERGY AND ELECTROSTATIC PROPERTIES CALCULATIONS AT THE MP2 THEORY LEVEL: A CASE STUDY OF DENSITY MATRIX-BASED COMPUTATIONAL QUANTUM CHEMISTRY

Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order Moller-Plesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.