Subject: sp PCM calculation on a H transfer TS

From: Alessandro Contini <alessandro.contini.-at-.unimi.it>
Date: Thu, 27 Nov 2003 11:52:04 +0100 (CET)

Hi,
I'm trying to use g03 to compute SP energies on H transfer TS
previously located. I would like to include solvent effect by PCM. However
the calculation stops immediatly with the following error:

 United Atom Topological Model (UA0  parameters set).
 UA0: Hydrogen   26 is unbound. Keep it explicit at all point on the
 UA0: potential energy surface to get meaningful results.
 Error termination via Lnk1e in /usr/local/g03/l301.exe

It's clear that Hydrogen 26 is unbound, being the H implicated in the
transfer. Does anybody knows how to fix such error?

Any suggestion will be appreciated

Thanks

Alessandro Contini

Alessandro Contini, Ph.D.
Istituto di Chimica Organica "Alessandro Marchesini"
Universit` degli Studi di Milano, Facolt` di Farmacia
Via Venezian, 21 20133 Milano
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini.-at-.unimi.it