Contact Frank Neese at ORCA. https://orcaforum.cec.mpg.de/portal.php Jim From: owner-chemistry+jimkress35==gmail.com**ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com**ccl.net] On Behalf Of
Michael Morgan michaelmorgan937{}gmail.com Dear
friends, There are numerous works on assignment of experimental UV/Vis
peaks using computational results: this is mainly done by comparing peak
positions (excitation energies). There are many fancy
methods today such as TDDFT or EOM-CC to simulate UV/Vis spectra. I found most
reviews about comparison between calculation and experiment are about peak
positions. Peak strengths (oscillator strengths) are seldom mentioned. Is there
a reason or I just did not find these paper? I would be very thankful if anyone
can help instruct me some review paper or just share some experience about
comparison between experimental and computational peak strengths of electronic
spectra. Thank you very much! Best
regards, Michael |