Re: CCL:Eigenvalues of hessian

Hi Daniel,
 you normally get 3N eigenvalues. 3 are translations and 3 for rotation of the
 molecule. In solids, it becomes a little more difficult. Please check your modes
 for these movements.
 Hth
 Alex
 > -----Original Message-----
 > From: Computational Chemistry List [mailto:chemistry-request(at)ccl.net]On
 > Behalf Of Daniel R. Rohr
 > Sent: 28 May 2003 15:21
 > To: ccl
 > Subject: CCL:Eigenvalues of hessian
 >
 >
 > Hi CCLers
 >
 >  Does anybody of you know, why there are more than 3N-6 nonzero
 > eigenvalues of the hessian? I am especially interested in the question,
 > whether this error is due to the errors made by differentiation or
 > whether they are due to an error within the method itself. I usually get
 > only 3 zero eigenvalues. No matter if the hessian is calculated on a
 > stationary point or not.
 >
 > Thanks for your help
 >
 > Daniel Rohr
 >
 > --
 > -----------------------------------------------------------------------
 >  Daniel Rohr                                    Fachbereich Chemie der
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 > -----------------------------------------------------------------------
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 --
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