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Re: Many methods were tried!

Richard
bonarlaw@liv.ac.uk

Corrected version attached - the initial scf convergence for this particular input could do with some improvement.

Depending on what you are trying to do, a larger f-in-core ECP (Theor Chim Acta 1989, 75, 173) might be easier since you can run with mult=1 even with 'unpaired' f electrons.

Richard

On Wed Apr 22 '09 4:05pm, mashhadi wrote
----------------------------------------
>Hi dear Sir

>I've tried many methods and failed. Iattached files, please assess my wrong.
>

This message contains the 4 kb attachment
[ x.txt ]

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