From chemistry-request -8 at 8- server.ccl.net Fri May 10 06:03:12 2002
Received: from lgsx01.lg.ehu.es ([158.227.2.34])
	by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4AA3AU26510
	for <chemistry.,at,.ccl.net>; Fri, 10 May 2002 06:03:11 -0400
Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36])
	by lgsx01.lg.ehu.es (8.11.6/8.11.6) with ESMTP id g4AA1jJ21105;
	Fri, 10 May 2002 12:01:45 +0200 (MET DST)
Date: Fri, 10 May 2002 12:01:45 +0200 (MET DST)
From: VITORIA GARCIA Pablo <qibvigap {*at*} lg.ehu.es>
To: v.lemierre-: at :-etud.univ-pau.fr
cc: chemistry-!at!-ccl.net
Subject: Re: CCL:MOLEKEL
In-Reply-To: <200205100823.KAA08346 -8 at 8- etud.univ-pau.fr>
Message-ID: <Pine.OSF.4.21.0205101159270.32489-100000 /at\lgdx04.lg.ehu.es>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII


Hi Virginie,

In order to visualize MO, you should run your Gaussian job with the
keywords GFPRINT and POP=REG or POP=FULL, so that Molekel can read the
basis sets and the coefficients of the MOs.

Best regards

Pablo

 On Fri, 10 May 2002
v.lemierre _-at-_)etud.univ-pau.fr wrote:

> Hello,
> 
> I write you because I have some problems with the utilisation of molekel. 
> Indeed, I look for a good visualization of molecular orbitals. So in menu 
> compute, I select an orbital from the list, I save the data in a macu file and 
> I set the job priority. At this moment, in log info it is written : "can't read 
> the basis-set. I don't understand why I can't visualize molecular orbitals.     
> 
> 
> Best regards
> 
> PS: I work with Gaussian 98 
> 
>  
> VIRGINIE LEMIERRE
> (v.lemierre*- at -*etud.univ-pau.fr)
> 
> 
> 
> 
> 
> VIRGINIE LEMIERRE
> (v.lemierre-!at!-etud.univ-pau.fr)
> 
> -= This is automatically added to each message by mailing script =-
> CHEMISTRY \\at// ccl.net -- To Everybody  | CHEMISTRY-REQUEST \\at// ccl.net -- To Admins
> MAILSERV;at;ccl.net -- HELP CHEMISTRY or HELP SEARCH
> CHEMISTRY-SEARCH /at\ccl.net -- archive search    |    Gopher: gopher.ccl.net 70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: jkl*- at -*ccl.net
> 
> 
> 
> 
> 
> 

--------------------------------------------------------------------------------
Pablo Vitoria Garcia 
Address:    Dpto. Quimica Inorganica, Facultad de Ciencias
            Universidad del Pais Vasco (UPV/EHU)
            Apartado 644, E-48080 Bilbao
            SPAIN
e-mail:     qibvigap #at# lg.ehu.es
Phone:     +34 94 6012000 Ext. 5529
Fax:       +34 94 4648500
--------------------------------------------------------------------------------