Subject: AIM in g98 problems

From: Grzegorz Bakalarski <[email-masked]>
Date: Sun, 18 Nov 2001 15:19:06 +0100

Dear CCLers,

A collegue of mine wants to calculate bond orders in
guanine molecule and its modifications. She uses g98
and AIM(BO,tight) keyword. She tried different methods and different
bases but with no success (she tried b3lyp and HF with
bases: STO-3G, 3-21G, 6-31G, 6-31(d), 6-31+G(d,p).
The only result is that she got every  possible error
message (i.e. that some critical points are missing,
Newton minimizer fails etc) She also tried to use
some IOps (e.g IOp(6/36= ..) IOp(6/38=...) IOp(6/39=...)
IOp(6/55=...) but with no success.

Is there any tested set IOp's she should try? Or any other
solution?
Any help is welcome!

gb