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|Link||Post Time||Author||Message Excerpt|
|253||10 Jul 2006, 07:07 AM CEST||scholar||Dear all,
I am confused by one question when doing EDA process. I tried to analysis the metal-metal bond of a series of metal complexes via EDA method in ADF. The molecular geometry optimization have been carried smoothly and successfully, howevery, at the process of EDA, the SCF convergence of fragments is very difficult in some complexes, often give some message as following:
"Solutions with partially occupied orbitals may not be lowest in energy. You might consider lowering ... check that you obtain an aufbau solution." or
" 98 ErrMat 0.52791632 MaxEl 0.10717131
99 ErrMat 1.89660663 MaxEl -0.46808988
More iterations needed. NOT CONVERGED
100 ErrMat 2.57311063 MaxEl -0.55389860"
I don't know if the frament energy as this case can be available for the job, if I need to adjust the fragment occupation, if not, how to do it? What is more, it will give bad SCF convergence or the similar messages for the molecule system base on fragment calculations, although it's well at separate calculation base on element fragment. why? What should I do?
Thanks a lot in advance for your reply.
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