QM Tutorial
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Install required software
Looking at GAMESS output
Molecular orbitals of water
Vibrational frequencies of water
Effect of basis set
Conformations of a cyclohexane
QM Tutorial
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Introduction to GAMESS calculations
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Introduction to GAMESS calculations
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Contents:
Install required software
Looking at GAMESS output
Example output file
Questions
Molecular orbitals of water
Create an initial 3D structure
Generate the GAMESS input file
Run GAMESS
Investigate the geometry optimisation
Look at the electrostatic potential
Visualise the orbitals
Vibrational frequencies of water
Create the GAMESS input file and run GAMESS
Analyse the frequencies
Visualise the normal modes
Effect of basis set
Running GAMESS
Analyse
Conformations of a cyclohexane
Create an initial structure
Generate conformations interactively
Calculate accurate energies
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