Re: No convergence for perturbation no: 1. Increase Iter.


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Posted by Ignacio Fdez. Galván on September 04, 2012 at 13:50:46:

In Reply to: No convergence for perturbation no: 1. Increase Iter. posted by michael palmer on August 13, 2012 at 16:02:37:

Try including an MCLR block before ALASKA, something like this:

&MCLR &END
SALA
1
ITERations
200
End of input

For state-averaged calculations, ALASKA needs to run MCLR first, and it does so automatically, but sometimes the default iterations are not enough, and you need to add a manual MCLR block to be able to change the iterations. Maybe this has changed in more recent versions?



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if B is 1s22s22p1, what is Li?

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