To investigate the applicability of selected time-dependent density functional (TDDFT) methods to the prediction of electronic spectra of substituted 1,10-anthraquinones.

Results and discussion:

From your results:

Examples of optimized geometries (show bond lengths etc.) – refer to appendix for full list of optimized Cartesian coordinates.

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Full table of calculated transition energies, wavelengths, oscillator strengths, and experimental wavelengths/transition energies

Full table of orbital # assignments and orbital energies, orbital energy gaps

Plots of calculated vs. experimental transition energies (6-31G(d) basis set – include also 6-311G+(d,p) if you were able to complete those calculations).

Plots of orbital energy gap vs. experimental transition energies

Plots of selected orbital isosurfaces illustrating nature of transitions (pàp*)

Analysis of above including mean signed errors and rms errors.

Table comparing R2, average signed errors and rms errors for your functional vs. other functionals.

Discuss correlation vs. accuracy, trends in errors etc.


Did the TDDFT calculations correlate well with experiment, how does this compare between functionals? Which was the best functional (consider correlation and accuracy). Effect of basis sets (if 6-311+G(d,p) calculations were performed). How does this compare to correlation with orbital energy gaps? What could be done to obtain more accurate results (e.g. larger basis sets).