introduction to iqmol: part ii - q-chem.com materials/iqmol-intro-ii_new.pdf · 1 introduction to...
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Introduction to IQmol: Part IIFazle Rob, Shirin Faraji, Ilya Kaliman, and Anna Krylov
Resources
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Written by Dr. Andrew Gilbert
Keep yourself up to date with IQmol website: http://iqmol.org
IQmol Youtube channel: IQmol now has its own Youtube channel
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Performing Q-Chem calculationsAdvanced examples
Advanced: NBO analysis
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Take the optimized geometry (final coordinate after geometry optimization) and
copy in the preview of input file
NBO = 1
NBO analysis
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Submit the job
Copy back the output into your laptopClick the checkbox
NBO analysis
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Click on Files
Open CH2O-NBO.out file
OutputfromNBOcalculations
NBO analysis
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Atomiccharges
Atomicorbitalpopulations