From owner-chemistry@ccl.net Thu May 25 00:21:00 2006
From: "Ary Junior junior[A]aryjr.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: Cluster Expansion with ATAT
Message-Id: <-31833-060524223903-26752-R0uJMP4+b0vJ5UAmDkAhgw ~~ server.ccl.net>
X-Original-From: "Ary Junior" <junior*|*aryjr.com>
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Date: Wed, 24 May 2006 22:38:35 -0300
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Sent to CCL by: "Ary Junior" [junior^^^aryjr.com]
Helo! Please, anybody uses ATAT [1] to work with cluster expansion for
thermodynamics of oxides with substitutional disorder? Which is the
better way to choose a unit cell for my lat.in file?

[1] http://cms.northwestern.edu/atat/

Thanks very much!

Ary Junior


From owner-chemistry@ccl.net Thu May 25 01:43:00 2006
From: "matthias * chemie.uni-marburg.de" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: 2006 NZIC meeting ...
Message-Id: <-31834-060524225252-27810-j7cOgrO9jvniDVVet6Fa8A a server.ccl.net>
X-Original-From: matthias**chemie.uni-marburg.de
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Sent to CCL by: matthias=-=chemie.uni-marburg.de
Dear Colleagues,

 on behalf of the chairman Peter Schwerdtfeger, I have the pleasure
 and honour to announce that the 2006 NZIC meeting, the annual convention
 of the New Zealand Institute of Chemistry, will take place in Rotorua/New
 Zealand, from December 2 to December 6 of this year. The topic is:

 "Back to the basics, from small molecules to materials and surfaces".

 More information and registration can be found under:

 http://www.massey.ac.nz/~nzic/

 The list of plenary speakers:
 * Mark A. Barteau (University of Delaware)
 * Harry B. Gray (California Institute of Technology)
 * David W. C. MacMillan (California Institute of Technology)
 * Warren Roper (University of Auckland)
 * Richard N. Zare (Stanford University)

 The list of speakers in the Theoretical and Physical Chemistry
 session includes:

 * Keith C. Gordon (University of Otago)
 * Warren Lawrance (Flinders University Adelaide, Australia)
 * Peter Gill (Australian National University, Australia)
 * Sotiris S. Xantheas (Pacific Northwest, USA)
 * Bruce C. Garrett (Pacific Northwest National Laboratory, USA)
 * Veronica Vaida (University of Colorado, USA)
 * Markus Meuwly (University of Basel, Switzerland)
 * Jürgen Vogt (University of Ulm, Germany)

 We are looking forward to your contributions!

 Best regards,
 Matthias Lein

-- 
Dr. Matthias Lein <m.lein:massey.ac.nz>
Centre of Theoretical Chemistry and Physics (Bldg. 44)
Institute of Fundamental Sciences
Massey University Auckland
Private Bag 102904
North Shore MSC, Auckland
NEW ZEALAND
Phone (64) 09 443 9785
Fax (64) 09 443 9779
http://www.massey.ac.nz/~theochem/lein.shtml


From owner-chemistry@ccl.net Thu May 25 03:26:00 2006
From: "=?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= fpartal*ujaen.es" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL: C2v pointgroup & coordinate system / unique choices of axis
Message-Id: <-31835-060524123806-22010-BD4hHRCAZ8uGtGeniPptCA(!)server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= <fpartal(a)ujaen.es>
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Date: Wed, 24 May 2006 17:47:05 +0200
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Sent to CCL by: =?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= [fpartal_._ujaen.es]

This is a multi-part message in MIME format.
--------------090403040607010501010202
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    Dear Peter:
    The notation now accepted in group theory, known as Mulliken 
nomenclature, was published in J. Chem. Phys., 23 (11)  1955  1997-2011. 
In this report you can see that, for a C2v molecule (page 2002), z-axis 
is the axis of symmetry, and, in the case of water, x-axis is 
perpendicular to the molecular plane. Thus, the molecular plane is the yz.
    Cheers,
 
------------------------------------------------------------------------
Dr. Francisco Partal Ureña
University of Jaén
Department of Physical and Analytical Chemistry
Campus Las Lagunillas
E-23071 Jaén        SPAIN
Phone: +34-953-21 25 55
Fax: +34-953-21 29 40

Peter Burger chburger : aci.unizh.ch wrote:

>Sent to CCL by: "Peter  Burger" [chburger*aci.unizh.ch]
>Dear CCLers,
>
>the following has puzzled me for a while...
>
>In the C2v point group different choices have been made in the
>literature with regard to the x and y axis.
>
>Several books on symmetry and point groups provide
>different answers... and sometimes even choose use
>them either way in different chapters. 
>
>For water for instance, most of them opt for the xz plane
>as the molecular plane with y pependicular to it while others 
>refer to the yz as molecular plane with x perpendicular to it. 
>
>This obviously leads to a change of the b1 and b2 symbols
>and makes comparisons somehow complicated... 
>
>So I guess my question is - use Al Cottons or Tinkhams
>book as authorities? Is there somewhere the _real_ truth?
>
>Cheers
>
>Peter>
>
>
>
>  
>

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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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&nbsp;&nbsp;&nbsp; Dear Peter:<br>
&nbsp;&nbsp;&nbsp; The notation now accepted in group theory, known as Mulliken
nomenclature, was published in J. Chem. Phys., 23 (11)&nbsp; 1955&nbsp;
1997-2011. In this report you can see that, for a C2v molecule (page
2002), z-axis is the axis of symmetry, and, in the case of water,
x-axis is perpendicular to the molecular plane. Thus, the molecular
plane is the yz.<br>
&nbsp;&nbsp;&nbsp; Cheers,<br>
&nbsp; <br>
<hr width="100%" size="2"> Dr. Francisco Partal Ure&ntilde;a<br>
University of Ja&eacute;n<br>
Department of Physical and Analytical Chemistry<br>
Campus Las Lagunillas<br>
E-23071 Ja&eacute;n&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; SPAIN<br>
Phone: +34-953-21 25 55<br>
Fax: +34-953-21 29 40<br>
<br>
Peter Burger chburger : aci.unizh.ch wrote:<br>
<blockquote type="cite"
 cite="mid-id%233k5-31821-060524064030-3865-BXf4oXJGMLJqud5nvITAFA(a)server.ccl.net">
  <pre wrap="">Sent to CCL by: "Peter  Burger" [chburger*aci.unizh.ch]
Dear CCLers,

the following has puzzled me for a while...

In the C2v point group different choices have been made in the
literature with regard to the x and y axis.

Several books on symmetry and point groups provide
different answers... and sometimes even choose use
them either way in different chapters. 

For water for instance, most of them opt for the xz plane
as the molecular plane with y pependicular to it while others 
refer to the yz as molecular plane with x perpendicular to it. 

This obviously leads to a change of the b1 and b2 symbols
and makes comparisons somehow complicated... 

So I guess my question is - use Al Cottons or Tinkhams
book as authorities? Is there somewhere the _real_ truth?

Cheers

PeterE-mail to subscribers: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY(a)ccl.net">CHEMISTRY(a)ccl.net</a> or use:
      <a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a>

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Before posting, check wait time at: <a class="moz-txt-link-freetext" href="http://www.ccl.net">http://www.ccl.net</a>

Job: <a class="moz-txt-link-freetext" href="http://www.ccl.net/jobs">http://www.ccl.net/jobs</a> 
Conferences: <a class="moz-txt-link-freetext" href="http://server.ccl.net/chemistry/announcements/conferences/">http://server.ccl.net/chemistry/announcements/conferences/</a>

Search Messages: <a class="moz-txt-link-freetext" href="http://www.ccl.net/htdig">http://www.ccl.net/htdig</a>  (login: ccl, Password: search)<a class="moz-txt-link-freetext" href="http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a>

RTFI: <a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/instructions/</a</pre>
</blockquote>
</body>
</html>

--------------090403040607010501010202--


From owner-chemistry@ccl.net Thu May 25 04:01:00 2006
From: "chburger-$-aci.unizh.ch" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: C2v pointgroup & coordinate system convention
Message-Id: <-31836-060524184319-28882-u512Y/WY8aiW/DAwk9eLrg() server.ccl.net>
X-Original-From: chburger#aci.unizh.ch
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Date: Wed, 24 May 2006 23:20:37 +0200 (CEST)
MIME-Version: 1.0


Sent to CCL by: chburger]~[aci.unizh.ch

Thanks so much for your reply - it is very good to have the
reference you mention. Unfortunately, most group theory books besides the 
one by Robert Carter don`t really place the x-axis out of the plane but 
rather in the molecular plane, e.g. Cotton`s Chemical applications of 
group theory, 2d ed.

Another problem are quantum chemical packages, e.g. Turbomole or Spartan,
which also place the x-axis in the molecular plane...

Sure, if the coordinate system is given things are clear but students
may miss this point.

Anyways, thanks again for filling me in!

Best regards

Peter

of it.   > 
> Sent to CCL by: Russell D Johnson III [russell.johnson++nist.gov]
> Hello,
> 
>         For planar C2v molecules the convention is to have the x-axis out of the plane. This and other similar recommendations were published in the Journal of Chemical Physics 23(11), page 1997, 1955 "Report on Notation for the Spectra of Polyatomic Molecules". Unfortunately there are a lot of spectroscopy papers published before this using one or the other direction for the x-axis, and not everyone since has chosen to follow this recommendation. It's also a good idea to explicitly state what coordinated system is being used.
> 
> Russ Johnson
> 
> At 07:10 2006-05-24, you wrote:
> 
> >Sent to CCL by: "Peter  Burger" [chburger*aci.unizh.ch]
> >Dear CCLers, qq
> >
> >the following has puzzled me for a while...
> >
> >In the C2v point group different choices have been made in the
> >literature with regard to the x and y axis.
> >
> >Several books on symmetry and point groups provide
> >different answers... and sometimes even choose use
> >them either way in different chapters. 
> >
> >For water for instance, most of them opt for the xz plane
> >as the molecular plane with y pependicular to it while others 
> >refer to the yz as molecular plane with x perpendicular to it. 
> >
> >This obviously leads to a change of the b1 and b2 symbols
> >and makes comparisons somehow complicated... 
> >
> >So I guess my question is - use Al Cottons or Tinkhams
> >book as authorities? Is there somewhere the _real_ truth?
> >
> >Cheers
> >
> >Peter
> 
> Dr. Russell D. Johnson III
> Research Chemist
> National Institute of Standards and Technology
> Computational Chemistry Group
> 100 Bureau Drive, Stop 8380
> Gaithersburg, MD 20899-8380
> voice: 301+975-2513 fax:301+869-4020
> email: russell.johnson _ nist.gov> 
> 
> 
>


From owner-chemistry@ccl.net Thu May 25 10:18:00 2006
From: "Jimmy Stewart MrMOPAC+*+att.net" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: C2v pointgroup & coordinate system convention
Message-Id: <-31837-060525094918-14585-uWlhDK/N7XS3Dj6BU+iKgQ ~~ server.ccl.net>
X-Original-From: "Jimmy  Stewart" <MrMOPAC]~[att.net>
Date: Thu, 25 May 2006 09:49:17 -0400


Sent to CCL by: "Jimmy  Stewart" [MrMOPAC#%#att.net]
Peter  Burger asked:
>the following has puzzled me for a while...
>In the C2v point group different choices have been made in the literature with regard to the x and y axis.
>Several books on symmetry and point groups provide different answers... and sometimes even choose use them either way in different chapters. 
>
>For water for instance, most of them opt for the xz plane as the molecular plane with y pependicular to it while others  refer to the yz as molecular plane with x perpendicular to it. This obviously leads to a change of the b1 and b2 symbols and makes comparisons somehow complicated... 
>
>So I guess my question is - use Al Cottons or Tinkhams book as authorities? Is there somewhere the _real_ truth?


This is a very sophisticated question.  The problem only arises with the groups C2v and D2, of the Abelian groups.  For C2v there are two options for assigning b1 and b2 irreducible representations, and for D2 there are six ways to assign b1, b2, and b3.

The convention used in the symmetry package (written by David Danovich) within MOPAC conforms with Cotton's definition, and is, I believe, the most general.  In this, the b1 IR is unsymmetric in the plane that has the most atoms. In Cotton's C2v group table the plane that has the most atoms is the yz plane.This is a definition.

This is in accord with Dr Johnson's comment that "For planar C2v molecules the convention is to have the x-axis out of the plane."  I would, however, extend this to "For C2v molecules, the convention is to have the x-axis perpendicular to the plane of that has the most atoms."   Similar rules hold for D2. Although these rules cover most cases, there is still some ambiguity in C2v systems of the type AB2C2: is there a convention for those cases where there are the same number of atoms in the various planes? If anyone knows the rule here, please inform me.

Jimmy


.  


                         ( ]|[ ]|[ )
 .-----------------oOOo----(_)----oOOo--------------------------------------.
 | James J. P. Stewart                 |                                    |
 | Stewart Computational Chemistry LLC | E-mail:  mrmopac]|[worldnet.att.net  |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 W           |
 | Colorado Springs CO 80921-2512      |                                    |
 | USA                   .ooo0         | Phone: USA +(719) 488-9416         |
 |                       (   )   Oooo. |                                    |
 .------------------------\ (----(   )--------------------------------------.
                           \_)    ) /
                                 (_/


From owner-chemistry@ccl.net Thu May 25 10:53:00 2006
From: "Jimmy J. Stewart MrMOPAC(~)att.net" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: C2v pointgroup & coordinate system convention
Message-Id: <-31838-060524192420-4144-gxIXHjLJ+AkdkT3+BChMdQ^server.ccl.net>
X-Original-From: "Jimmy J. Stewart" <MrMOPAC^-^att.net>
Date: Wed, 24 May 2006 19:24:19 -0400


Sent to CCL by: "Jimmy J. Stewart" [MrMOPAC!^!att.net]


Peter  Burger asked:
>the following has puzzled me for a while...
>In the C2v point group different choices have been made in the literature with regard to the x and y axis.
>Several books on symmetry and point groups provide different answers... and sometimes even choose use them either way in different chapters. 
>
>For water for instance, most of them opt for the xz plane as the molecular plane with y pependicular to it while others  refer to the yz as molecular plane with x perpendicular to it. This obviously leads to a change of the b1 and b2 symbols and makes comparisons somehow complicated... 
>
>So I guess my question is - use Al Cottons or Tinkhams book as authorities? Is there somewhere the _real_ truth?


This is a very sophisticated question.  The problem only arises with the groups C2v and D2, of the Abelian groups.  For C2v there are two options for assigning b1 and b2 irreducible representations, and for D2 there are six ways to assign b1, b2, and b3.

The convention used in the symmetry package (written by David Danovich) within MOPAC conforms with Cotton's definition, and is, I believe, the most general.  In this, the b1 IR is unsymmetric in the plane that has the most atoms. In Cotton's C2v group table the plane that has the most atoms is the yz plane.This is a definition.

This is in accord with Dr Johnson's comment that "For planar C2v molecules the convention is to have the x-axis out of the plane."  I would, however, extend this to "For C2v molecules, the convention is to have the x-axis perpendicular to the plane of that has the most atoms."   Similar rules hold for D2. Although these rules cover most cases, there is still some ambiguity in C2v systems of the type AB2C2: is there a convention for those cases where there are the same number of atoms in the various planes? If anyone knows the rule here, please inform me.

Jimmy


.  


                         ( -,- -,- )
 .-----------------oOOo----(_)----oOOo--------------------------------------.
 | James J. P. Stewart                 |                                    |
 | Stewart Computational Chemistry LLC | E-mail:  mrmopac-,-worldnet.att.net  |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 W           |
 | Colorado Springs CO 80921-2512      |                                    |
 | USA                   .ooo0         | Phone: USA +(719) 488-9416         |
 |                       (   )   Oooo. |                                    |
 .------------------------\ (----(   )--------------------------------------.
                           \_)    ) /
                                 (_/


From owner-chemistry@ccl.net Thu May 25 15:48:00 2006
From: "Jim Kress ccl_nospam|kressworks.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: Compiling Gaussian to C code
Message-Id: <-31839-060524210911-13386-Uj266oTDbnzVBMa5T1DEyw*|*server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam__kressworks.com>
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	charset="us-ascii"
Date: Wed, 24 May 2006 21:08:05 -0400
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Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com]

Be warned.  What you are attempting to do is probably a violation of your
Gaussian license.  Given their past history, they may take legal action
against you, rescind your license, or both.

Jim 

> -----Original Message-----
> From: Andrew D. Fant fanta/pobox.com [mailto:owner-chemistry_._ccl.net] 
> Sent: Wednesday, May 24, 2006 3:46 PM
> To: Kress, Jim 
> Subject: CCL:G: Compiling Gaussian to C code
> 
> Sent to CCL by: "Andrew D. Fant" [fant^^pobox.com] Lisa 
> Batsch lbatsch^-^gmail.com wrote:
> > Sent to CCL by: "Lisa  Batsch" [lbatsch[]gmail.com] Greetings!
> > 
> > I am trying to run Gaussian in a parallel platform 
> simulator to look at performance optimizations, but the 
> simulator libraries only work with C.
> > 
> > I am attempting to use F2C to compile the code to C and then run it 
> > and evaluate the output.  When I try to do this it fails 
> looking for a 
> > file f2c-dum.c
> > 
> > Does anyone have this file and/or iformation oabout what it 
> is needed for?
> > 
> Lisa,
>     I don't know about the f2c-dum.c file, but I don't think 
> you will get very far with using f2c as a substitute for a 
> tool that actually understands Fortran.
>    The c code that f2c generates is legal c, and will 
> compile, but it's not exactly idiomatic, and the 
> documentation, as I recall, discourages making changes to the 
> code in its c form.  It's something of a hack. that only 
> really understands strict ansi f77, to compile dusty deck 
> code on machines without
> Fortran compilers and not a full-scale migration tool.   I'm 
> not sure how well
> it would handle the memory overlays that Gaussian likes to 
> use either.   I don't
> mean to sound negative, but I wanted to warn you before you 
> possibly throw a lot of time away fighting your toolset.
> 
> HTH,
> 	Andy
> 
> -- 
> Andrew Fant    | And when the night is cloudy    | This space to let
> Molecular Geek | There is still a light          
> |----------------------
> fant%a%pobox.com | That shines on me               | 
> Disclaimer:  I don't
> Boston, MA     | Shine until tomorrow, Let it be | even speak 
> for myself
> 
> 
> 
> -= This is automatically added to each message by the mailing 
> script =- To recover the email address of the author of the 
> message, please change the strange characters on the top line 
> to the _._ sign. You can also look up the X-Original-From: line 
> in the mail header.> Conferences: 
> http://server.ccl.net/chemistry/announcements/conferences/
> 
> Search Messages: http://www.ccl.net/htdig  (login: ccl, 
> Password: search)> 
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
> -+-+-+-+-+
> 
> 
> 
> 
> 
>


From owner-chemistry@ccl.net Thu May 25 17:34:00 2006
From: "frisch[A]gaussian.com (Michael Frisch)" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL:G: Compiling Gaussian to C code
Message-Id: <-31840-060525171826-16220-MTxAZt+X4LwM6c4pQFPJpA^^server.ccl.net>
X-Original-From: frisch++gaussian.com (Michael Frisch)
Content-Disposition: inline
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Date: Thu, 25 May 2006 17:15:03 -0400
Mime-Version: 1.0


Sent to CCL by: frisch : gaussian.com (Michael Frisch)
On Thu, May 25, 2006 at 04:48:51PM -0400, Jim Kress ccl_nospam|kressworks.com wrote:
> Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com]
> 
> Be warned.  What you are attempting to do is probably a violation of your
> Gaussian license.  Given their past history, they may take legal action
> against you, rescind your license, or both.
> 

Be warned.  What you have received above is a reflection of the author's
personal animosity.  In the event you have any questions about your license,
such as that created unnecessarily by the above posting, please feel free
to contact us.  custserv-$-gaussian.com is the email address to use for
such questions.

More to the point, if you send your question, preferably with a few
more details about what you'd like to measure and what software you're
tryin to use, to help-$-gaussian.com, they'll be happy to assist you in
finding the best way to approach this.

Mike Frisch

> > > Sent to CCL by: "Lisa  Batsch" [lbatsch[]gmail.com] Greetings!
> > >
> > > I am trying to run Gaussian in a parallel platform
> > simulator to look at performance optimizations, but the
> > simulator libraries only work with C.
> > >
> > > I am attempting to use F2C to compile the code to C and then run it
> > > and evaluate the output.  When I try to do this it fails
> > looking for a
> > > file f2c-dum.c
> > >
> > > Does anyone have this file and/or iformation oabout what it
> > is needed for?
> > >


From owner-chemistry@ccl.net Thu May 25 20:30:01 2006
From: "Jim Kress ccl_nospam[A]kressworks.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: Compiling Gaussian to C code
Message-Id: <-31841-060525195657-21563-7LlRFuJa3nke9jUdC3W28A##server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam:_:kressworks.com>
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Date: Thu, 25 May 2006 19:56:26 -0400
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Sent to CCL by: "Jim Kress" [ccl_nospam.=-=.kressworks.com]
Before you pay any attention to the comment by Mr, Frisch, you may wish to
review the information about other people, like you, who have been 'Banned
by Gaussian' for attempting to make improvements, changes, or other
modifications:

http://www.bannedbygaussian.org/

This site documents, in detail, what happens to those who offend Mr. Frisch
et. al. at Gaussian.

By the way, I've had no input to, or involvement with, the creation or
maintenance of the 'Banned by Gaussian' site. So, that site is independent
of my feelings or involvement, since Mr. Frisch seems to feel they are so
important.

Jim 

> -----Original Message-----
> From: frisch[A]gaussian.com (Michael Frisch) 
> [mailto:owner-chemistry=-=ccl.net] 
> Sent: Thursday, May 25, 2006 5:56 PM
> To: Kress, Jim 
> Subject: CCL:G: Compiling Gaussian to C code
> 
> Sent to CCL by: frisch : gaussian.com (Michael Frisch) On 
> Thu, May 25, 2006 at 04:48:51PM -0400, Jim Kress 
> ccl_nospam|kressworks.com wrote:
> > Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com]
> > 
> > Be warned.  What you are attempting to do is probably a 
> violation of 
> > your Gaussian license.  Given their past history, they may 
> take legal 
> > action against you, rescind your license, or both.
> > 
> 
> Be warned.  What you have received above is a reflection of 
> the author's personal animosity.  In the event you have any 
> questions about your license, such as that created 
> unnecessarily by the above posting, please feel free to 
> contact us.  custserv^^gaussian.com is the email address to 
> use for such questions.
> 
> More to the point, if you send your question, preferably with 
> a few more details about what you'd like to measure and what 
> software you're tryin to use, to help^^gaussian.com, they'll 
> be happy to assist you in finding the best way to approach this.
> 
> Mike Frisch
> 
> > > > Sent to CCL by: "Lisa  Batsch" [lbatsch[]gmail.com] Greetings!
> > > >
> > > > I am trying to run Gaussian in a parallel platform
> > > simulator to look at performance optimizations, but the simulator 
> > > libraries only work with C.
> > > >
> > > > I am attempting to use F2C to compile the code to C and 
> then run 
> > > > it and evaluate the output.  When I try to do this it fails
> > > looking for a
> > > > file f2c-dum.c
> > > >
> > > > Does anyone have this file and/or iformation oabout what it
> > > is needed for?
> > > >
> 
> 
> 
> -= This is automatically added to each message by the mailing 
> script =- To recover the email address of the author of the 
> message, please change the strange characters on the top line 
> to the =-= sign. You can also look up the X-Original-From: line 
> in the mail header.> Conferences: 
> http://server.ccl.net/chemistry/announcements/conferences/
> 
> Search Messages: http://www.ccl.net/htdig  (login: ccl, 
> Password: search)> 
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> 
> 
> 
> 
> 
>


From owner-chemistry@ccl.net Thu May 25 22:37:00 2006
From: "JAMES VIVIAN jamestvivian[-]msn.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: Compiling Gaussian to C code
Message-Id: <-31842-060525223518-19680-vRHBZVa3mYxwP2W6nQ/l7Q#%#server.ccl.net>
X-Original-From: "JAMES VIVIAN" <jamestvivian#%#msn.com>
Content-Type: text/plain; format=flowed
Date: Thu, 25 May 2006 22:35:08 -0400
Mime-Version: 1.0


Sent to CCL by: "JAMES VIVIAN" [jamestvivian=msn.com]


Absurd.

The way to resolve the problem is to read the license/EULA and contact the 
vendor (Gaussian) -- as their own President invited Lisa Batsch to do.








>From: "Jim Kress ccl_nospam[A]kressworks.com" <owner-chemistry^ccl.net>
>Reply-To: "CCL Subscribers" <chemistry^ccl.net>
>To: "Vivian, James T " <jamestvivian^msn.com>
>Subject: CCL:G: Compiling Gaussian to C code
>Date: Thu, 25 May 2006 20:30:58 -0400
>
>Sent to CCL by: "Jim Kress" [ccl_nospam.^.kressworks.com]
>Before you pay any attention to the comment by Mr, Frisch, you may wish to
>review the information about other people, like you, who have been 'Banned
>by Gaussian' for attempting to make improvements, changes, or other
>modifications:
>
>http://www.bannedbygaussian.org/
>
>This site documents, in detail, what happens to those who offend Mr. Frisch
>et. al. at Gaussian.
>
>By the way, I've had no input to, or involvement with, the creation or
>maintenance of the 'Banned by Gaussian' site. So, that site is independent
>of my feelings or involvement, since Mr. Frisch seems to feel they are so
>important.
>
>Jim
>
> > -----Original Message-----
> > From: frisch[A]gaussian.com (Michael Frisch)
> > [mailto:owner-chemistry**ccl.net]
> > Sent: Thursday, May 25, 2006 5:56 PM
> > To: Kress, Jim
> > Subject: CCL:G: Compiling Gaussian to C code
> >
> > Sent to CCL by: frisch : gaussian.com (Michael Frisch) On
> > Thu, May 25, 2006 at 04:48:51PM -0400, Jim Kress
> > ccl_nospam|kressworks.com wrote:
> > > Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com]
> > >
> > > Be warned.  What you are attempting to do is probably a
> > violation of
> > > your Gaussian license.  Given their past history, they may
> > take legal
> > > action against you, rescind your license, or both.
> > >
> >
> > Be warned.  What you have received above is a reflection of
> > the author's personal animosity.  In the event you have any
> > questions about your license, such as that created
> > unnecessarily by the above posting, please feel free to
> > contact us.  custserv^^gaussian.com is the email address to
> > use for such questions.
> >
> > More to the point, if you send your question, preferably with
> > a few more details about what you'd like to measure and what
> > software you're tryin to use, to help^^gaussian.com, they'll
> > be happy to assist you in finding the best way to approach this.
> >
> > Mike Frisch
> >
> > > > > Sent to CCL by: "Lisa  Batsch" [lbatsch[]gmail.com] Greetings!
> > > > >
> > > > > I am trying to run Gaussian in a parallel platform
> > > > simulator to look at performance optimizations, but the simulator
> > > > libraries only work with C.
> > > > >
> > > > > I am attempting to use F2C to compile the code to C and
> > then run
> > > > > it and evaluate the output.  When I try to do this it fails
> > > > looking for a
> > > > > file f2c-dum.c
> > > > >
> > > > > Does anyone have this file and/or iformation oabout what it
> > > > is needed for?
> > > > >
> >
> >
> >
> > -= This is automatically added to each message by the mailing
> > script =- To recover the email address of the author of the
> > message, please change the strange characters on the top line
> > to the ** sign. You can also look up the X-Original-From: line
> > in the mail header.> Conferences:
> > http://server.ccl.net/chemistry/announcements/conferences/
> >
> > Search Messages: http://www.ccl.net/htdig  (login: ccl,
> > Password: search)>
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>
>