Subject: Re: CCL:2 questions

From: Alessandro Contini <alessandro.contini=at=unimi.it>
Date: Thu, 22 Jul 2004 09:00:53 +0200

Dear Ivan,
yes, TS calculations can be restarted with the opt=(ts,restart) keyword. It 
could be a good idea using opt=(ts,restart,noeigentest,rcfc) set of keywords 
in order to avoid the interruption of the calculation whenever more than one 
negative eigenvalue are found.
For the point 2 do you mean expliciting H in SCRF calculations? if yes you 
could use scrf=(pcm,read) and put radii=model (wher model could be uff, 
bondi, pauling, etc.) at the end of molecule specifications.

Hope this help, reguards

Alessandro

Alle 11:55, mercoledl 21 luglio 2004, Stanislav.Ivan=at=unibas.ch ha scritto:
> Dear ccl'ers,
> I have 2 questions regarding g03:
> 1. is it possible to restart previous TS calculation ?
> 2. how to define explicit (hydrogen) atoms in g03 ?
>
> Thank you.
>
>
> --
> Stanislav Ivan
> Universitdt Basel
> Departement Chemie
> St.Johanns-Ring 19
> 4056 Basel
> Switzerland
>
> Tel.: (+41) (61) 267 11 44
> Email: stanislav.ivan=at=unibas.ch
>
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-- 
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