Subject: CCL: Can change of 0.02-0.05 Angstrams in bond to change radically system

From: "art'" <[email-masked]>
Date: Mon, 28 Aug 2000 04:39:01 -0700

Hi, CCLers,

Can change of 0.02-0.05 Angstrams in bond length to change radically MO system ?

I've got a serial of calculations whith growing one bond length in heme system. For
some of calculated points the structure of HOMO were very diffrent from the point
of view of contribution coefficients  of atoms.

Is it possible? Any opinion is wellcome.

By the way, interesting fatc that in the bond growth length by 0.3 Angstrams, there
alternating Single Point calculations, where convergence speed changes by 3-5 times
...( for example .. - 25 -155 -40 -122 -50 -90 - ...). As I mentioned, the step is
around 0.02 Angstrams. Is it not strange ??????

A.Ziemys