introduction to iqmol: part ii - q-chem.com materials/iqmol-intro-ii_new.pdf · 1 introduction to...
Post on 17-May-2020
1 Views
Preview:
TRANSCRIPT
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
top related