Atomic and Molecular Calculations usibg Gaussian Code

The purpose of this introductory project is to introduce you to the ab-initio methods and the Gaussian program and show you how to build an input file for Gaussian runs. In particular, you will learn to construct Cartesian and Z-matrices to describe the geometry, and to enter requests for particular calculations using particular basis sets. We will calculate some molecular properties of the following atomic and molecular systems: hydrogen and fluoride atoms, hydrogen and hydrogen fluoride molecules (HF), water and ammonia. In the course of doing these, you will see some of the features that you may have encountered in courses on simple bonding theory, molecular orbitals theory and other quantum chemical methods.



To download the file click on the link below:

https://m.tau.ac.il/~ephraim/glab-1.pdf