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Re^2: optimization of separate molecules connecting to each other

Masoud Nahali

Dear Sanya

Thanks for your reply. The proposed steps seems reasonable except the last part which is the main issue.
To construct the whole we must start from a point which in the case was the experimental result. Otherwise it is impossible to do global optimization. I think that I should apply some constraints to overcome the issue like forcing some chemical and van der waals bonds and angles to change only in a specific range defined by us. May be in such way we would encounter less difficulty to get convergence and find a local minimum with lower price. Is such capability available in FF or we may change the Fortran code to do that. Thanks again for your comment. Best Wishes, m

Masoud Nahali

On Sun Oct 28 '12 11:46pm, sanya wrote
>Dear Masoud,

>I'd recommend you to localize the problem. First, try to converge single-point SCF for the parts of your system: each ketone with its respective counter-ion and the rhenium-containing part. Each fragment is supposed to be neutral and closed-shell. You may also optimize the geometry of each fragment and construct the whole system from the optimized fragments.

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