Chemistry 689 Special Topics In Molecular Modeling
Instructor:
Dr. Lisa M. Pérez
Office:
Chemistry 2109
Hours:
M-F 8:00-5:00
e-mail:
mouse@mail.chem.tamu.edu
Class Web Page:
Class Schedule:
15 1-hour Lectures and 15 3-hour Labs (2 credit)
Suggested Text:
Exploring Chemistry with Electronic Structure Methods James B. Foresman and AEleen Frisch (Gaussian, Inc 1996)
This text can be purchase at http://www.gaussian.com/allbooks.htm
Course Description:
An introduction to molecular modeling with an emphasis on quantum level calculations.
This course is designed to teach the student how to use the quantum chemistry code Gaussian 03 to model small to
medium sized molecules (up to approx. 100-200 atoms) and the theory behind the
calculations.
Pre-requisites:
Completion of the UNIX/Linux workshop offered by the Laboratory for Molecular Simulation (LMS) or a STRONG background in UNIX or Linux.
Grading:
Completion of 15 out of 15 assignments (A)
Completion of 14 out of 15 assignments (B)
Completion of 13 out of 15 assignments (C)
Completion of 12 out of 15 assignments (D)
Completion of <12 out of 15 assignments (F)
ADA Policy:
The Americans with Disabilities Act (ADA) is a federal antidiscrimination statute
that provides comprehensive civil rights protection for persons with
disabilities. Among other things, this legislation requires that all students
with disabilities be guaranteed a learning environment that provides for
reasonable accommodation of their disabilities. If you believe you have a disability requiring an
accommodation, please contact the Department of Student Life, Services for
Students with Disabilities in Room 126 of the Koldus Building, or call 845-1637.
Academic Integrity:
An aggie does not lie, cheat, or steal or tolerate those who do. Please see the Honor Council Rules and Procedures on the web at http://www.tamu.edu/aggiehonor
Course Outline:
Theories covered:
- Molecular Mechanics
- Semi-Empirical
- Ab Initio
- Hartree-Fock (HF)
- Moller-Plesset (MP)
- Coupled-Cluster (CC)
- Configuration Interaction (CI)
- Multi-Reference
- Active Space Self Consistent Field (CASSCF)
- Density Functional Theory
Types of calculations covered:
- Single Point Energies
- Geometry Optimization
- reactants
- products
- intermediates
- transition states
- Frequency Calculations
- Intrinsic Reaction Coordinate (IRC)
- Excited state
- Solvation Models
- Basis Set Superposition Error (BSSE)
- QM/MM Calculations
