From chemistry-request@server.ccl.net Fri Apr 12 10:22:08 2002
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Subject: Re: CCL:In re G98: Massage and %Chk
From: The Matt <thompsma@colorado.edu>
To: Xavier ASSFELD <Xavier.Assfeld@lctn.uhp-nancy.fr>
Cc: CCL List <chemistry@ccl.net>
In-Reply-To: <3CB6931C.6873C9C2@lctn.uhp-nancy.fr>
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On Fri, 2002-04-12 at 01:56, Xavier ASSFELD wrote:
> Hello,
>=20
> I think it is possible to have only one input file
> using the CHKBAS keyword.
> Here follows a silly exemple:
>=20
> %CHK=3Dhene.chk
> # RHF/STO-3G SCF=3D(DIRECT,TIGHT)
>=20
> He...Ne
>=20
> 0  1
> He
> Ne 1 3.0
>=20
> --LINK1--
> %CHK=3Dhene.chk
> # RHF/CHKBAS SCF=3D(TIGHT,DIRECT) GUESS=3DCHECK GEOM=3DALLCHECK MASSAGE
>=20
> 1 NUC 0.0
>=20
> --LINK1--
> %CHK=3Dhene.chk
> # RHF/CHKBAS SCF=3D(TIGHT,DIRECT) GUESS=3DCHECK GEOM=3DALLCHECK MASSAGE
>=20
> 1 NUC 2.0
> 2 NUC 0.0

You are quite right, it does work.  Thank you for pointing out this
option, it's new to me and useful.  It will make life easier (much fewer
files to handle).

Matt Thompson

--=20
"And isn't sanity really just a one-trick pony, anyway?  I mean,
all you get is one trick, rational thinking, but when you're good
and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick
  TheMatt -- http://ucsub.colorado.edu/~thompsma/Home.html

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