Hello,
Optimization (1D) of thiophene 2 monomer, dimer, trimer...... job with PBC-B3LYP/6-31g(d) method, job was successful but I don't know how to read values Alpha occ. eigenvalues and Alpha virt. eigenvalues (HOMO and LUMO ) from the .log file. I need these values for each calculation for monomer, dimer,....... for calculate band gap graphs. Now, I am a beginner in PBC calculations.I’ve attached file.gjf and .log of thiophene. I need some advice. What should I do?
Thank you for your help
Dear Nuttaporn Janprapa,
You can obtain these numbers by visualising the output file via Gauss view. What you need to do is, open the file, click on the MO editor, generate the MO and finally load them. You will get the required details there only.
Dear
I reccomend to read this guide for your work.
http://scuseria.rice.edu/gau/PBC-Guide.pdf
Alpha occ. eigenvalues and Alpha virt. eigenvalues are printed durring geometry optimization
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