I noticed that you considered solvent CH2Cl2 in your study. >There is one more observation which came across to me from your files. On Tue Jun 24 '14 8:21am, Siddheshwar Chopra wrote But you should get clear understanding what you are trying to do and why. IF you miss something go back and try to fix this by reading articles, text-books etc. You should get a plan of your theoretical work before you create an input file. Try to learn more about the system of interest. I would recommend you to do a literature search. There are other methods available where you can consider a solvent correction for excited state optimization, i.e. It may help you to judge a solvent effect. Therefore, it is better to have some experimental information, such as solvent dependency for UV-vis and Luminescence. Solvent can affect an excited state geometry. Pavlo but did you read my first post? As i said, Gradient/TDDFT+PCM is not yet implemented. Re^9: Can't figure out how to find emission spectra of Benzene. Re^9: Can't figure out how to find emission spectra of Benzene.įirefly and PC GAMESS-related discussion club
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