Introduction to IQmol: Part II - q-chem.com Materials/IQmol-Intro-II_new.pdf · 1 Introduction to...
7
1 Introduction to IQmol: Part II Fazle Rob, Shirin Faraji, Ilya Kaliman, and Anna Krylov
Transcript of Introduction to IQmol: Part II - q-chem.com Materials/IQmol-Intro-II_new.pdf · 1 Introduction to...
1
Introduction to IQmol: Part IIFazle Rob, Shirin Faraji, Ilya Kaliman, and Anna Krylov
Resources
2
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
3
Performing Q-Chem calculationsAdvanced examples
Advanced: NBO analysis
4
Take the optimized geometry (final coordinate after geometry optimization) and
copy in the preview of input file
NBO = 1
NBO analysis
5
Submit the job
Copy back the output into your laptopClick the checkbox
NBO analysis
6
Click on Files
Open CH2O-NBO.out file
OutputfromNBOcalculations
NBO analysis
7
Atomiccharges
Atomicorbitalpopulations