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jaber jahannbin Sardroodi
jsardroodi@azaruniv.edu

Thank you for your kindly consideration. Please here is the input file for tetracene geometry optimization with restrictions on end-to-end distance.

thank you again,



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

This message contains the 2 kb attachment [ 16zz.inp ] input file for restrained optimization of tetracene