Re: CCL:G:Programs for Total Energy Distribution



 At 11:58 AM -0600 on 11/15/96, <KEWISE (- at -) aardvark.ucs.ou.edu>
 wrote:
 > Hello...
 >
 > 	I'm looking for a program to do energy decompositions on normal
 > vibrational modes using a Hessian matrix from a Gaussian94 frequency
 > calculation.  We typically use GAMESS for this purpose but due to the size
 > of the Hessian in this case, GAMESS won't work.  I realize that I could
 > change the formatting of the read statement in the Hess.src subroutine and
 > recompile, but I'm trying to avoid this process and at the same time
 > hope to find a more efficient way of doing this type of analysis.  Any
 > suggestions will be appreciated and if you will respond directly to me, I
 > will summarize for the list.
 Hi,
 we wrote a program for this a while ago that for some reason never made it
 to the list. I have just posted it under the name GAR2PED. This should
 do what you want --- and more.
 Good luck,
 Jan Martin
 ----------------------------------------------------------------------------
 dr. Jan M.L. Martin                 Senior Lecturer, Computational Chemistry
        Department of Organic Chemistry/Kimmelman Building, Room 262
             Weizmann Institute of Science/Rechovot 76100/ISRAEL
 FAX +972(8)9344142  Phone +972(8)9342533  E-mail comartin (- at -)
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