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Re^2: FORCING SOSCF calculation

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

Attach is the input and the output file for the calculations,


I have used $VEC from the same input but with MULT=1

On Thu Nov 5 '09 1:07am, sanya wrote
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>You don't have to keep consistency of the calculation this way. If your SCF solution is stable, you'll come to it either with DIIS or with SOSCF. If the solution is unstable and you get different solutions with different accelerators, probably both solutions are wrong.

>By the way, can you attach your input/output files that give errors?

This message contains the 172 kb attachment
[ input,output.rar ]

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