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
Step 3: QMMM
Generate ethanol in water
Set up the QM/MM calculation
Run the QMMM calculation, and see results
Copyright
Terms of Use
Privacy Policy
Home
Products
Try & Buy
Downloads
Documentation
Support
News
About SCM
Contact
Home
Products
Try & Buy
Downloads
Documentation
Support
News
About SCM
Contact
Search:
Documentation
Publications
Theses
Old Versions
Developer
