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Re^7: problematic SCF convergence

Alex Granovsky

Dear Masoud,

I have run your input using current development version
of Firefly. Attached please find an archive with input file,
output, and converged SCF vectors. Hope this will be of some help.
Please contact me directly if you need access to the pre-release

Kind regards,
Alex Granovsky

On Fri Apr 1 '11 6:31pm, Masoud Nahali wrote
>Dear Pedro

>The system with (MULT=1) was optimized well and the one with (MULT=3) had spin contamination problem.    

>On Fri Apr 1 '11 5:57pm, Pedro Silva wrote

>>What energy do you get for the �state with antiferromagnetic coupling (MULT=1)?

This message contains the 17726 kb attachment
[ scf_data.rar ]

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