Contents Table of Contents Introduction .. ADF-GUI modules .. ADF installation Tutorial 1: ADF-GUI overview: geometry optimization of ethanol .. Step 1: Preparations .. .. Make a directory for the tutorial .. .. Start ADFinput .. .. Undo .. Step 2: Create your molecule .. .. Create a molecule .. .. .. Create the first carbon atom .. .. .. Create the second carbon atom .. .. .. Create the oxygen atom .. .. .. Add the hydrogens .. .. .. Pre-optimize the geometry .. .. Viewing the molecule .. .. .. Rotate, translate, or zoom .. .. .. Atom colors .. .. .. Hide atoms .. .. .. Hide bonds .. .. .. Revert to default view options .. .. .. Save picture .. .. Molecular conformation .. .. .. Rotate such that you look along the C-C axis .. .. .. Select the top CH3 group .. .. .. Rotate the selection .. .. .. Back to Staggered Geometry .. .. Getting and setting geometry parameters .. .. .. Bond length .. .. .. Bond angle .. .. .. Dihedral angle .. .. .. Coordinates .. .. Extending and changing your molecule .. .. .. Delete an atom .. .. .. Change the type of an atom .. .. .. Change the bond type of an existing bond .. .. .. Add new (bonded) atoms .. Step 3: Select calculation options .. .. Template .. .. Title .. .. Task .. .. Basis set .. .. Core type .. .. Integration .. .. Charge and Spin .. .. XC functional .. Step 4: Run your calculation .. .. Save your input and create a job script .. .. Run your calculation .. Step 5: Results of your calculation .. .. Logfile: ADFtail .. .. Files .. .. Geometry changes: ADFmovie .. .. Orbital energy levels: ADFlevels .. .. Electron density, potential and orbitals: ADFview .. .. ADF Output: BOB Tutorial 2: ADF-GUI overview: excitation energies of ethene .. Step 1: Start ADFinput .. Step 2: Create your ethene molecule .. Step 3: Optimize the geometry .. Step 4: Calculate the excitation energies .. .. Reload to get optimized coordinates .. .. Select calculations options .. .. Run the calculation .. Step 5: Results of your calculation .. .. Logfile: ADFtail .. .. Energy levels: ADFlevels .. .. Excitation spectrum: ADFspectra .. .. Transition density: ADFview .. .. ADF Output: BOB Tutorial 3: ADF-GUI overview: 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

ADF-GUI Tutorial

 

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