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** Re^2: The first SCF step is a disaster **
David Shobe

avidshobe@yahoo.com

You were right. Specifying the point group as C1, and inputting all atoms instead of only the symmetry-unique atoms, led to SCF convergence in 15 iteration. But why couldn't I use the symmetry in this case?Thanks,

--David

On Thu Mar 10 '16 6:32pm, Pedro Silva wrote

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>Your problem comes from the use of symmetry. If you get your input geometry as C1, convergence occurs readily (but of course it takes much longer than a properly enabled symmetry-using computation)

Fri Mar 11 '16 6:35am

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