Contents ADF-GUI Tutorial
Table of Contents
Introduction
.. ADF-GUI modules
.. Starting the ADF-GUI modules
ADF-GUI overview tutorials
.. Tutorial 1: Geometry optimization of ethanol
.. Tutorial 2: Excitation energies of ethene
.. Tutorial 3: Vibrational frequencies of ethane
Advanced ADF-GUI tutorials
.. Tutorial 4: Structure Building
.. Tutorial 5: HCN Isomerization Reaction
.. Tutorial 6: TlH (thallium hydride) Spin-Orbit Coupling
.. Tutorial 7: Multi-Level principles: Regions, Quild and QMMM
.. Tutorial 8: ADF Fragment Analysis
.. Tutorial 9: Basis Set Effects for NH
3
(ammonia) Geometry
.. Tutorial 10: DFTB charges, Bader analysis, NBOs, and Occupations
.. Tutorial 11: Spin Coupling in Fe
4
S
4
Cluster
Tutorial 3: Vibrational frequencies of ethane
Step 1: Start ADFinput
Step 2: Create your ethane molecule
Step 3: Optimize the geometry
Step 4: Calculate the vibrational frequencies of ethane
Step 5: Results of your calculation
Logfile: ADFtail
IR-spectrum (vibrational spectrum): ADFspectra and ADFmovie
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