Using Fragments in Gaussian

In this video, we will demonstrate how to set up fragments in Gaussian. In doing so, we will model antiferromagnetic coupling using a ferrodoxin compound. Additionally, we will examine counterpoise corrections for weakly-bound systems by modeling phenol dimer.

0:04 Introduction
0:20 Modeling Antiferromagnetic Coupling
1:37 Restricted Method Jobs
2:08 Setting up Fragments
5:48 Antiferromagnetic Singlet Wavefunction
6:41 Visualizing Spin Density
7:43 Small Basis Sets and Weakly-Bound Complexes
8:23 Modeling Phenol Dimer
9:40 Counterpoise Corrected Energy and BSSE of Phenol Dimer
11:15 Summary: Best Practices

GaussView 6 is a chemistry modeling software for the Gaussian 16 program produced by Gaussian, Inc.

For more information, please visit http://www.gaussian.com

Видео Using Fragments in Gaussian канала Gaussian, Inc.