[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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