TURBOMOLE Users Forum
TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: slackenerny on March 17, 2008, 01:21:51 PM
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I'm using the "flip" command of TM 5.10 on a system of 3 S=5/2 centers. The centers form a triangle with two long and one short side. Flipping the center that is the furthest away works fine, but when I try to flip one of the others, I end up with "smearing" the spin density between two centers. Is there any option I could play around with, to prevent this?
best wishes
P.S.:
For the highspin case, Mulliken gives me:
4.84 4.84 4.84
when flipping the distinct center I get:
4.83 4.83 -4.82
and for one of the others I get:
4.79 -1.29 1.39