Dear Colleagues,
I struggling with a molecules to optimize it in its 1st excited state using TD-DFT but all in vain. The optimization starts oscillations when it goes to near convergence. I knew this is due to very low H-L gap (0.324 eV). I wonder if any solutions for such tough geometries?
Any helping comment will be highly appreciating.....
Dear Shabbir Muhammad,
I suggest you to see links and attached files in topics.
A DFT method analysis for formation of hydrogen rich gas from acetic ...
www.sciencedirect.com/science/article/pii/S001623611731205X
Deposition and Processing
https://books.google.dz/books?isbn=0125129084
Molecular Quantum Chemistry - University of St Andrews
https://www.st-andrews.ac.uk/media/school-of.../Gaussian.pdf
Handbook of Thin Films, Five-Volume Set
https://books.google.dz/books?isbn=0080533248 –
Best regards
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