CHEM 532 (Spring 2014)

 
INFO

Emerson Hall E363, Tue/Thu 10:00am-11:15am

SCHEDULE
WEEK DATE TOPIC DATE TOPIC
1 1/14 Introduction 1/16 The molecular Hamiltonian and atomic units
2 1/21 The Born-Oppenheimer approximation 1/23 Molecular vibrations: theory
3 1/28 Molecular vibrations: programming 1/30 Cancelled (weather)
4 2/4 Many-electron wave functions 2/6 The structure of the exact wave function
5 2/11 Cancelled (weather) 2/15 The FCI equation. Structure of the Hamiltonian
6 2/18 Slater’s rules I 2/20 Slater’s rules II

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)

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

slides CHEM532-2014-L01-intro.pdf


Lecture 2. The molecular Hamiltonian, atomic Units, and the Born–Oppenheimer approximation

slides CHEM532-2014-L02-born-oppenheimer.pdf
required Codeacademy Python course


Lecture 3. The Born-Oppenheimer approximation

slides CHEM532-2014-L03-born-oppenheimer2.pdf
notes Notes on the Born-Oppenheimer approximation (from David Sherrill, GaTech)


Lecture 4. Molecular vibrations

slides CHEM532-2014-L04-molecular-vibrations.pdf
notes CHEM532-Molecular Vibrations.pdf (updated)


Lecture 10. Slater Rules

slides CHEM532-2014-L09-FCI part II.pptx