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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)


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