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