website for opt fragment geom



 Dear CCLer's:
 A while ago, I posted a note on the web inquiring about the  availability
 of sites which had optimizations of geometries of all sorts of molecules at
 different levels of theory.  I believe that the Carnegie Mellon Quantum
 Chemistry Archives are not available on a searchable website.  I have got a
 number of replies and I would like to sincerely thank every one of you who
 responded.  Since this information should be valuable to a number of
 chemists, I am including the  responses in this note:
 1.
 From: d3e102 # - at - # emsl.pnl.gov
 Date: Sun, 24 May 1998 11:20:53 -0700
 Subject: Your question
 To: gammadas # - at - # telis.org
 MIME-version: 1.0
 Dear Dr. Das,
 We plan to open just such a web site in about 30 days.  It will provide
 information on about 210 small-to-medium size molecules.  Optimized
 geometries will be available for a wide variety of basis sets and levels
 of theory.  This database will be announced over the CCL.
 Dave
 --
 David Feller                                | Mail Stop K1-96
 Environmental Molecular Sciences Laboratory | 906 Battelle Blvd
 Battelle Pacific Northwest National Lab     | Richland, WA 99352
                                             |
 e-mail:d3e102 # - at - # emsl.pnl.gov                  | Fax: (509)-375-6631
 2.
 Date: Sun, 24 May 1998 19:00:13 -0400 (EDT)
 From: Lyudmila V Moskaleva <lmoskal # - at - # emory.edu>
 X-Sender: lmoskal # - at - # paladin.cc.emory.edu
 To: Goutam Das <gammadas # - at - # telis.org>
 Subject: Re: CCL:Website for opt fragment geom
 MIME-Version: 1.0
 Dear Goutam:
 I can recommend you a website owned by Carl Melius:
 http://herzberg.ca.sandia.gov/~melius/index.html
 May be this is not exactly what you are looking for, still might be quite
 helpful for your purposes. This quite extensive database has HF optimized
 geometries as well as various thermodynamic and thermochemical properties
 computed at BAC-MP4, BAC-MP2 levels of theory.
 Lyudmila
 3.
 Date: Mon May 25 12:03:04 1998 (GMT + 0530)
 From: gadre # - at - # cdac.ernet.in
 To: gammadas # - at - # telis.org
 Subject: Re:  CCL:website for opt fragment geom?
 Dear Dr. Das : I have developed a method to do MOLECULAR TAILORING
 at ab initio method. Would like to compare it with yours if you
 do not mind it! Which molecule are you interested?
 Thanks in anticipation.......Shridhar Gadre
 4.
 Date: Tue, 26 May 1998 07:53:00 -0400
 From: bartolot # - at - # muffin.ncsc.org (Lee Bartolotti)
 To: gammadas # - at - # telis.org (Goutam Das),
         "Bob Gotwals \"Bob2\"" <gotwals # - at - #
 shodor.org>
 Subject: Re: CCCE: concerns
 Cc: william # - at - # mcnc.org, marcie # - at - # ncsc.org
 Mime-Version: 1.0
 Status: RO
 X-Status:
 Hi,
 You might want to look at:
    http://www.cpma.u-psud.fr/ccl/525.html
 This may help you with your database query.
 Best of luck,
 Lee Bartolotti
 --------------------------------------------------------------------------------
 Lee Bartolotti, PhD             North Carolina Supercomputing Center
 Computational Scientist         3021 Cornwallis Rd.
                                 Research Triangle Park, NC 27709
 bartolot # - at - # ncsc.org
  (919) 248-1185
  (919) 248-1101  FAX
  (919) 644-0332                 1504 Rutoni Drive
                                 Hillsborough, North Carolina  27278
 --------------------------------------------------------------------------------
 Goutam Das
 GOUTAM  DAS, Ph.D
 RESEARCH SCIENTIST
 BETZDEARBORN, HPG INC
 PO BOX 4300
 9669 GROGANS MILL ROAD
 THE WOODLANDS, TX 77387-4300
 (H)  281 259 2887
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 email:gammadas # - at - # telis.org
            goutam.das # - at - # betzdearborn.com