Fail to converge

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Hi all

I am trying to do a very simple dft calculation on a cation, however I don't understand why after 600 iterations and it still fail to converge. Here is my input file:

start MgMOF-74
title "MgMOF-74"

memory 10000 mb
geometry
Cr 0 0 0
end
charge 1
basis
 * library aug-cc-pVDZ
end
dft
 xc m06
iterations 600
mult 2
end
task dft energy

The error message is:
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


Do I need to modify dft or the input somehow?

Thanks

Forum Regular
Threads 1
Posts 187
In my test the calculation converged in 71 steps when I switched to the spherical basis:

basis spherical
* library aug-cc-pVDZ
end

Best,
Sean


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