Fall Term 2007

Introduction to Modern Computational Chemistry

Chemistry 3430, Tuesday, Thursday     

Lecture Topic

1             Hartree-Fock method; Gaussian basis sets

2,3          Locating minima and transition states; vibrational frequencies

4,5          Perturbation and coupled cluster theory; size extensivity, thermochemistry,

6,7          Molecular properties – atomic charges, dipole and quadrupole moments,

               polarizabilities, IR and Raman intensities

8.            CASSCF, CASPT2, CI – applications to diradicals, bond breaking, and intro.

               to excited states

9             Pseudopotentials

12           Weak interactions - paramaterizing force fields

13           Localized orbital MP2 (LMP2) and RIMP2s method

14,15      Methods for treating excited states (CIS, CI, CASSCF, CASMP2, TDDFT, RICC2)

16           Continuum approaches to solvation, QM/MM methods

17,18      Methods for treating periodic systems; modeling surfaces - slab vs. cluster models

19-20      CPMD/Ab initio MD

21-28      Special Topics