Subject: Software to calculate ionic mobility

From: Eric VANGREVELINGHE <[email-masked]>
Date: Wed, 10 Jul 1996 19:05:24 +0200

Dear Netters,

	I am looking for a program which can compute the
mobility of ionic compound.

	I don't know if it's exist but any help will be
appreciated.

			Thanks in advance

_____________________________________________________________

Eric VANGREVELINGHE   --------  Graduate Student in Chemistry
	                                     ___    _  
e-mail: [email-masked]             `T\_ww/|@,_ _  
http://web.univ-orleans.fr/ICOA       ~  ~~~  =(_)\___[/(_)`>

I.C.O.A.	Institut de Chimie Organique et Analytique
URA 499-UFR Sciences  BP 6759  45067 ORLEANS Cedex 2   FRANCE
tel: (33) 38 49 45 77 			fax: (33) 38 41 72 81
_____________________________________________________________

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From: A J Turner <[email-masked]>
Date: Wed, 10 Jul 1996 19:14:20 +0100 (BST)

Hi!

There are a few points that are maybe worth thinking about. 

1: Mopac is not stable under restarts - in my experiance.  Ie if you have
and EF job that ran half way and was restarted , then  compare to a
complete run - the answers will not be the same. This sometime erroniously
results in to jobs giveing different answers - and you think - err why did
that happen!

2: The hessian update does seem to fail sometime on EF.  I often use
hess=3 recalc=3 or recalc=1.  Most people say this is excessive - but I
find it kills off these imaginary frequencies.

3:  I once accedantally started EF on a transition state - absolutelyy
100% on the torsion barrier - eay for a z-matrix.  I said that this was a
minimum!  IE - it cn fail in this way.

4: My version of mopac 6.0 has ddmin  - something odd here.

Anyhow - hess=3 recalc=3 or recalc=1 has never ever failed me yet.

Good luck

Alex

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|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |Field: QM/MM modeling                  |
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