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Alex Granovsky
gran@classic.chem.msu.su

could you please attach your input file for inspection?

Regards,
Alex

On Wed Jan 28 '09 9:19pm, jaber jahannbin Sardroodi wrote
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>Dear PcGamess experts,
>Hi,
>I need to optimize a curved structure of tetracene. I use RHF and B3LYP level of DFT. In order to maintaining the curvature of structure, I set end-to-end distance restricted using IFREEZE(1). However, the computations never get a minimum in enegry and are divergence. I think this is due to the structure's instability (when the end-to-end distance restriction is removed, the computations become convergence). Please kindly write me what method is appropriate for optimizing such high energy sructures.
>Sincerely yours,
>Jaber