CHEM 532 (Spring 2015) – Modern Techniques in Computational and Theoretical Chemistry

 
INFO

Atwood Hall 316, Tue/Thu 10:00am-11:15am

SCHEDULE
WEEK DATE TOPIC DATE TOPIC
1 1/13 Introduction and math review 1/15 Vector spaces
2 1/20 The molecular Hamiltonian, atomic units, and the Born-Oppenheimer approximation 1/22 Potential energy curves for diatomic
3 1/27 N-electron wave functions and configuration interaction 1/29

 

RESOURCES
Codeacademy Python course
Google’s Python Class
label_to_mass.py (convert an element symbol to a relative mass and/or atomic number)
phys_constants.py (a variety of physical constants and conversion factors)
VIDEOS

Logging in and running jobs on the Emerson center cluster

[youtube]https://www.youtube.com/watch?v=H9QCbfSeQ2Q[/youtube]

Running Hartree-Fock calculations

[youtube]https://www.youtube.com/watch?v=WKfSEwYmJHA[/youtube]
PROJECTS
Harmonic vibrational analysis Programming notes geometry file hessian file Water geometry/hessian/output files
Hartree-Fock Theory Programming notes Molecular integrals Python code to read the integrals Sample output for water

 

LECTURES


Lecture 1. Introduction and Math Review

reading S&O pgs.1-30


Lecture 2. The Molecular Hamiltonian and the Born-Oppenheimer Approximation

reading S&O pgs.39-45