Regarding the first excited triplet states of organic molecules, it is basically expected that their spin density distributions can be evaluated from the coefficients of HOMO and LUMO, for example, like HOMO^2+LUMO^2. But spin densities of organic triplet states calculated by Orca is different from HOMO^2+LUMO^2. Actually, I don't understand well how spin densities are calculated in molecular orbital calculations. Could someone tell me hot to do that ?
Dear Hideto,
Spin density can simply (automatically) calculated, just use an Unrestricted method, and of course put the correct charge and multiplicity values. If you employing Gaussian/GaussView programs , you can visualize the spatial spin densities distribution on atoms, by using GaussView.
Thanks for your quick response.
My question was not good. My question is how I can know
which orbital(s) is more influential in the spin density distribution
of excited triplet states.
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