[DFTB-Plus-User] As2S3 optimization

[veerpal kaur dhiman]

Dear Sir,

As you said in previous mail that i should take "d" shell for maximum
angular momentum of As and S , i tried optimization by setting "d" for max
ang. momentum but with these changes geometry is converging after 3345
steps more than before. and coordinates are not optimized.
      I want to ask that is it right to converge a geometry in such a large
no. of steps ?
and please give more suggestions about my program.

Thank You.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150219/c51386da/attachment.htm>