[CPMD-list] Re: CCL:File conversion

[Alessandro Contini]

Hi,
about the accuracy should be ok, but mopac is not really designed to do file 
conversions...you could instead use a specific program like Vega; it's free 
and you can download it at  http://users.unimi.it/~ddl/

Greetings

Alessandro Contini

Alle 07:33, mercoledì 19 marzo 2003, Iman Boukhobza ha scritto:
> Hello every body
>
> I am using Mopac to do conversion from atomic coordinates to a z-matrix
> format
>
> My question is:
>
> Are the bond length obtained after conversion accurate?
>
> I have the bond length from crystallographic data and what I really need
> are the angles and in specific dihedral angles.
>
> Thus, does anybody use these conversions before?
>
> Your help is very much appreciated
>
> Iman
>
>
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-- 
Dott. Alessandro Contini
Istituto di Chimica Organica "Alessandro Marchesini"
Facoltà di Farmacia Università degli Studi di Milano
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