Computational Chemistry

Energy Conversions
Energy conversion values
Eric Van Dornshuld
Jan 4, 2020 Computational Chemistry
Getting Started
Get connected to MCSR
Eric Van Dornshuld
Jan 4, 2020 Computational Chemistry
First Gaussian Job
Run your first computation with Gaussian
Eric Van Dornshuld
Jan 4, 2020 Computational Chemistry
Mixed Basis Sets with Gaussian
How to implement mixed basis sets
Eric Van Dornshuld
Jan 4, 2020 Computational Chemistry
Rotation of Ethane
Characterize the potential energy surface for the rotation of ethane
Eric Van Dornshuld
Jan 4, 2020 Computational Chemistry
First Workshop
A tutorial on how to run your first Gaussian job
Eric Van Dornshuld
Water Dimer
Characterize the binding energy of the water dimer
Eric Van Dornshuld