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Message-ID: <96f4bb620709250609k64038725u85ac8d9ae35d042@mail.gmail.com>
Date: Tue, 25 Sep 2007 08:09:47 -0500
From: "Jeff Hammond" <jeff.science@gmail.com>
To: "James Rustad" <rustad@geology.ucdavis.edu>
Subject: Re: [NWCHEM] partial block hessian for vibrational frequencies
Cc: "NWChem Users" <nwchem-users@emsl.pnl.gov>
In-Reply-To: <12D00E07-406C-4CCA-ACBD-AB82448106CB@geology.ucdavis.edu>
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Precedence: bulk

Jim,

Sections 6.4 and 6.6 of the User Manual covers this for geometry
optimization - freezing coordinates or atoms altogether.  In this
case, you will be restricted to using the z-matrix convention for
geometry input.  No idea if these features extend to vibrational
calculations, but it's worth a shot.

Best,

Jeff