[Wien] linearization energy and local orbit

li wf liwanf at hotmail.com
Sat Dec 10 14:54:10 CET 2005


Dear wien users,

     i am going to perform a calculation of a new compound which i know 
little about. from the discussion of others in the mailing list, i learn 
that the linearation enery can be determined automatically or by executing 
-in1new. my question is, to determine the linearization energy and local 
orbit, should i carry out a automatic calculation with all the default 
parameters and then revise these parameters and perform a new more accurate 
calculation. i doubt if the result of the automatic calculation is 
dependable.
    thanks

    best regards,

wane

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