Hristina Zhekova, PhD Candidate

 DEPARTMENT OF CHEMISTRY

CHEMISTRY 603

THEORETICAL SECTION

SPEAKER:            Hristina Zhekova, PhD Candidate.

DATE:                     Thursday, February 02, 2012.

TIME:                      3:00 pm.

PLACE:                  SB 324.

TITLE:                       What stands behind the abbreviations CI, CISD, CISDTQ, MCSCF, CASSCF, RASSCF, MRCI, DDCI, MBPT, RSPT, MP2, MP4, MR-MBPT, CASPT2, CC, CCSD, CCSDTQ, CCSD(T)?

ABSTRACT:

    The Hartree-Fock methodology allows for proper evaluation of the exchange interactions between the electrons in a system. However it fails to reproduce correctly the electron correlation energy even in its unrestricted formalism.

This talk will present a brief overview of the most popular wave function based methods for description of the electron correlation – Configuration Interaction, Møller-Plesset Perturbation Theory and Coupled Cluster. As they build on the Hartree-Fock solution, they are also known as post-Hartree-Fock methods. Variations of these methods along with their accomplishments and failures will be discussed as well.