I use Gaussian09 and B3LYP/3-61G(d, p) level of theory but there are some large differences between experimental spectrum and calculation results. Greater than 40 nm. Maybe there is a better level of theory for naphthalene derivatives?
Dear Mateusz,
your question :
Maybe there is a better level of theory for naphthalene derivatives?
must be reformulated. Why?
please send infos for the answerers about your naphtalene derivatives. What a kind of substituent (s) and purity of the derivatives for UV-Vis measurements
Infos about solvent (cut off) and spectrometer (single, dualbeam or diodes array. What a kind of cuvettes for absorption or emission?
Concerning Gaussian 09, please read this link:
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3107493/
Send please spectra as pdf files (lambda max) and the Lambda max values of the Gaussian output.
(see table 3 in the joined link)
As bachelor please note that answerers are not YOUR SUPERVISOR!!
JRG