on dmol3. single point energy calculation. Even after completion of SCF iteration：50 it is still on the run mode for about 22 hours Why is it not completing, While there is no change in its energy value since 22 hours .
Jürgen Weippert
On one hand, an SCF calculation may actually take that long if the molecule is big enough.
On the other hand, nothing changing for 22h sounds indeed like something is fishy. Have you tried lowering the convergence criterium, using a smaller basis set or using a different initial guess method?
[I have never used dmol3, but these should be standard ideas in any software.]
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