From comartin@wicc.weizmann.ac.il  Sun Nov 17 06:38:16 1996
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X-Wisdom: Language Can Kill
Date: Sun, 17 Nov 1996 13:05:01 +0200
To: <KEWISE@aardvark.ucs.ou.edu>, CHEMISTRY@www.ccl.net
From: "Jan M.L. Martin" <comartin@wicc.weizmann.ac.il>
Subject: Re: CCL:G:Programs for Total Energy Distribution


At 11:58 AM -0600 on 11/15/96, <KEWISE@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@wicc.weizmann.ac.il
  *** temporary WWW home page       http://theochem.weizmann.ac.il/  ***
------ kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo lefached k'lal -----



From comartin@wicc.weizmann.ac.il  Sun Nov 17 07:04:16 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26889; Sun, 17 Nov 1996 06:01:54 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id MAA152476 for chemistry@www.ccl.net; Sun, 17 Nov 1996 12:00:30 +0200
Date: Sun, 17 Nov 1996 12:00:30 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611171000.MAA152476@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped announcement


GAR2PED, a Gaussian 94 output postprocessing utility written
         by J.M.L. Martin and C. Van Alsenoy
         Email: comartin@wicc.weizmann.ac.il
                alsenoy@uia.ua.ac.be

(0) Conditions

The program may be freely distributed, as long as this happens unaltered
and in its entirety, including the present notice.

Published papers including work with GAR2PED should cite

J.M.L.Martin and C. Van Alsenoy, GAR2PED (University of Antwerp, 1995)

(1) Functionality

Includes:

* normal mode animation
* isotopic substitution effect (including on IR intensities)
* potential energy distribution
* isotopic substitution assignment
* Newton-Raphson optimization steps

The present version of the program handles no heavier elements than Br.

(2) Building

Simply UUDecode and untar the distribution file. Then type

make

That's all on most machines!

If you are compiling on a Silicon Graphics machine or another machine
where the Fortran compiler uses dynamical allocation, please edit the
Makefile and follow the comments.

(3) Running

The syntax to run is easy enough:

pullarc MYFILE

will scan MYFILE.log for an archive record and prompt you to ask if
it is the one you want. If yes, it will write it to MYFILE.arch

gar2ped MYFILE

will read MYFILE.arch and generate the following:

* MYFILE.apt.xyz :      Atomic Polarizability Tensor charges
* MYFILE.nomos.xyz:     Normal modes (as vectors)
* MYFILE.nomo.nn.xyz:   (where nn runs over all the vibrational modes)
                        animations of the vibrational modes
* MYFILE.xyznew         Geometry after Newton-Raphson step (useful if
                        a frequency calculation reveals the geometry wasn't
                        quite as optimum as you thought)

All of the above files are in XMol 1.3 (University of Minnesota) 
compatible format.

In addition, computed frequencies, IR intensities, potential energy
distribution (this requires internal coordinate definition, the input for
which is fairly self-explanatory), and the like will be written to the screen. 

Additional isotopomers can be specified, for which the calculation will
be repeated and, in addition, the overlap between the normal modes and those
of the most abundant isotopomer will be computed. (This is useful for certain
assignment issues.)

Written autumn 1995 by J.M.L. Martin and C. Van Alsenoy
      Incorporating some internal coordinate code written by P. Pulay

(4) Contact

Email for questions and problems: 
   comartin@wicc.weizmann.ac.il
   alsenoy@uia.ua.ac.be



From comartin@wicc.weizmann.ac.il  Sun Nov 17 07:25:14 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26888; Sun, 17 Nov 1996 06:01:52 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id MAA152472 for chemistry@www.ccl.net; Sun, 17 Nov 1996 12:00:15 +0200
Date: Sun, 17 Nov 1996 12:00:15 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611171000.MAA152472@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (7/7)


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end

From comartin@wicc.weizmann.ac.il  Sun Nov 17 07:38:16 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id FAA26857; Sun, 17 Nov 1996 05:59:33 -0500 (EST)
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Date: Sun, 17 Nov 1996 11:58:09 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170958.LAA149878@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (1/7)


begin 640 gar2ped.tar
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M````````````````````````````````````````````````````````````
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From comartin@wicc.weizmann.ac.il  Sun Nov 17 07:46:14 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id FAA26862; Sun, 17 Nov 1996 05:59:53 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id LAA131454 for chemistry@www.ccl.net; Sun, 17 Nov 1996 11:58:34 +0200
Date: Sun, 17 Nov 1996 11:58:34 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170958.LAA131454@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (2/7)


M````````````````````````````````````````````````````````````
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M````````````````````````````````````````````````````````````
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From comartin@wicc.weizmann.ac.il  Sun Nov 17 07:59:45 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26872; Sun, 17 Nov 1996 06:00:39 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id LAA76673 for chemistry@www.ccl.net; Sun, 17 Nov 1996 11:59:11 +0200
Date: Sun, 17 Nov 1996 11:59:11 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170959.LAA76673@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (3/7)


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From comartin@wicc.weizmann.ac.il  Sun Nov 17 08:01:25 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26884; Sun, 17 Nov 1996 06:01:29 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id LAA152455 for chemistry@www.ccl.net; Sun, 17 Nov 1996 11:59:45 +0200
Date: Sun, 17 Nov 1996 11:59:45 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170959.LAA152455@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (5/7)


M("`@("`@,5-412!/5D521T%.1U,@14Q%345.5$5."B`@("`@*B`@("`@("`@
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From comartin@wicc.weizmann.ac.il  Sun Nov 17 08:21:16 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26885; Sun, 17 Nov 1996 06:01:34 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id LAA153486 for chemistry@www.ccl.net; Sun, 17 Nov 1996 11:59:59 +0200
Date: Sun, 17 Nov 1996 11:59:59 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170959.LAA153486@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (6/7)


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From comartin@wicc.weizmann.ac.il  Sun Nov 17 08:21:24 1996
Received: from wishful.weizmann.ac.il  for comartin@wicc.weizmann.ac.il
	by www.ccl.net (8.8.2/950822.1) id GAA26877; Sun, 17 Nov 1996 06:01:04 -0500 (EST)
Received: from localhost (comartin@localhost) by wishful.weizmann.ac.il (8.6.5/8.6.5) id LAA151940 for chemistry@www.ccl.net; Sun, 17 Nov 1996 11:59:26 +0200
Date: Sun, 17 Nov 1996 11:59:26 +0200
From: Martin Gershom <comartin@wicc.weizmann.ac.il>
Message-Id: <199611170959.LAA151940@wishful.weizmann.ac.il>
To: chemistry@www.ccl.net
Subject: gar2ped.tar.uu (4/7)


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From tse@ned1.sims.nrc.ca  Sun Nov 17 12:38:18 1996
Received: from ned1.sims.nrc.ca  for tse@ned1.sims.nrc.ca
	by www.ccl.net (8.8.2/950822.1) id MAA28320; Sun, 17 Nov 1996 12:00:57 -0500 (EST)
Message-Id: <199611171700.RAA08055@ned1.sims.nrc.ca>
From: "Dr. J. S. Tse" <tse@ned1.sims.nrc.ca>
Subject: SciAn and G94 cube
To: chemistry@www.ccl.net
Date: Sun, 17 Nov 1996 12:00:56 -0500 (EST)
X-Mailer: ELM [version 2.4ME+ PL11 (25)]
Content-Type: text


Dear Letters,

   I remember a few weeks ago there was a meesage in reply to use SciAn to display
the density file generated by G94 cube command.  Can anyone refer me back to the original
posting?   Thanks a lot.


    John Tse


From smori@chem.s.u-tokyo.ac.jp  Sun Nov 17 20:38:23 1996
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Date: Mon, 18 Nov 1996 09:43:46 +0900
To: chemistry@www.ccl.net
From: smori@chem.s.u-tokyo.ac.jp (Seiji Mori)
Subject:  Re: CCL:dynamical correlation-summary


Dear netters,

There are some replies of my question about the terminology of "dynamical
correlation".
I thank all responders.
All replies are NOT the same.

Especially some American (or British?) natives
said dynamical and dynamic are almost the same.
However, almost of the others recognize the distinction of these terms.

In Oxford English Dictionary (OED) ,
"-al" means that "of the kind of, pertaining to, of or belonging to ,
relating to
, dealing with, indirectory or remotely corrected with".
For example, the electron correlation of
electons in the ground state of He atom behave "RELATIONALLY TO dynamic".

Thus, "dynamical correlation" must be used, considering not only OED  and
some text books
of QM but also some replies.
Do you agree this summary?

This distinction is like as that between "orbit" and "orbital".
For the description of
wavefunction of a single electron in QM, The latter is correct and almost
everyone agree that one should not use the former.

The question of first caller in  this term remains.
I just refer the Mok, Neumann and Handy's paper (JPC,1996,100,6225).

Sincerely yours,
Seiji Mori


---My original question---
As you know, the term of "Dymanical correlation" has been widely used for
chemists.
As far as I know,  in 1963, O.Sinanoglu and D.F.-T. Tuan (Yale University,
at that time)
classified the electron correlation effect, and
called this term (JCP,1963,38,1743. ). Who first called this term?
O.Sinanoglu?

Recently, when one professor studying in organic synthesis (not in
theoretical chemistry)
who is a native in English read
our manuscript which we are preparing for paper and
pointed out that "dynamical" is incorrect and should change to "dynamic".
My advisor saw this  and said that  "dynamical correlation"  was an
unnatural word.
(Note that in English dictionary, I found "dynamical".)

Why not "dynamic correlation" but "dynamical correlation"?

Is there a difference of a meaning in English usage?
Any suggestions and answers would be appreciated.

I will make a summary and show you.

---
 Jan M.L. Martin  (comartin@wicc.weizmann.ac.il)

Was the professor an Englishman or an American? "Dynamical" is the correct
spelling in American English. "Thermodynamic" vs. "thermodynamical" is
a related problem.
---
Robert Q. Topper (topper@cooper.edu)

Hi
I can't answer your grammatical question because
"dynamic correlation" is TECHNICAL JARGON, not proper
English.

One other thing is that Oktay Sinanoglu is still at Yale.
He was on my thesis committee.
Also, he visits Japan periodically. I believe that he has
written a Turkish - Japanese dictionary in fact.

Finally, have a look at "Modern  Quantum Chemistry" by
Szabo and Ostlund for more historical information.
I think that Oktay's work is referred to as the IEPA
(Independent Electron-PAir Approximation).

best regards
prof. robert topper
---
Alexander A. Bagatur'yants (sasha@ioc.ac.ru)

Dear Seiji
Though I am not a native British or American, I can say that there are two
words in English, dynamic and dynamical. The first of them means "possesing
the ability to move" or just "active, possesing energy" both in physical and
in every-day-life meanings. Dynamical means "related to dynamic behavior" so
that electron correlation is dynamical and not dynamic. When I started to
translate from my native language  (Russian) into English, my American
colleagues edited "geometrical parameters" like "geometric parameters", but
they were wrong! Sometimes, you need to be a specialist in the given field
in order to correctly differentiate between subtle variations in word
constructions.
Yours

---
David C. Doherty(doherty@msc.edu)

>Recently, when one professor studying in organic synthesis (not in
>theoretical chemistry)
>who is a native in English read
>our manuscript which we are preparing for paper and
>pointed out that "dynamical" is incorrect and should change to "dynamic".
>My advisor saw this  and said that  "dynamical correlation"  was an
>unnatural word.
>(Note that in English dictionary, I found "dynamical".)
>
>Why not "dynamic correlation" but "dynamical correlation"?

Either is correct; "dynamic" is more common.

>
>Is there a difference of a meaning in English usage?

no.

---
Joel Polowin( polowin@hyper.hyper.com )


This is not an easy question, since "dynamic" and "dynamical" have
essentially the same meaning.  To me, it seems that "dynamical" is just
not used very much, perhaps because the meanings are the same so people
use the shorter word.

Compare with "mechanic" and "mechanical", as in "quantum mechanical".
In English, "mechanic" is specifically a noun while "mechanical" is an
adjective.  Although "dynamic" *can* be used as a noun, it is more
usually an adjective, and this is usually clear from the usage.

I am not sure that the distinction between "dynamic" and "dynamical"
can be explained well.  I think it is one of those little quirks of the
English language: that's just the way we do it.

Regards,
Joel
polowin@hyper.com
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Alexander J Turner  (A.J.Turner@bath.ac.uk  )

Hi!

I am not a english professional - but I would suggest that
dynamical  - means correlation of something that is dynamic
dynamic    - means correlation that is its self dynamic

Hence the use of the term dynamical.

Best wishes

Alex

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  Seiji Mori

  Graduate student
 Lab. of Physical Organic Chemistry
  Department of Chemistry
 The University of Tokyo
 Hongo 7-3-1, Bunkyou-ku, Tokyo 113,
  JAPAN.
 email:smori@utsc.s.u-tokyo.ac.jp
           smori@utsc3.chem.s.u-tokyo.ac.jp
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http://www.chem.s.u-tokyo.ac.jp/Students/smori.html
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