From CTARG@Levels.UniSA.Edu.Au  Tue Feb  1 02:46:08 1994
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Date: Tue, 01 Feb 1994 17:24:43 +1030
Subject: EQ3/EQ6 water speciation equilibria
To: chemistry@ccl.net
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Dear Netters,
             I have recently been given a computer package (EQ3 and EQ6)
to calculate species equilibria in water. I only recieved the tape
and know nothing of its origins. Also I have no documentation and the programs
on the tape are not compiled and I don't know how to go about
doing this correctly. Has anybody heard of these packages?

                     Andrea G.

From herbert.homeier@rchs1.chemie.uni-regensburg.de  Tue Feb  1 05:46:09 1994
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Date: Tue, 1 Feb 94 11:25:30 +0100
From: Herbert Homeier (t4720) <herbert.homeier@rchs1.chemie.uni-regensburg.de>
Message-Id: <9402011025.AA01360@rchs1.chemie.uni-regensburg.de>
To: CHEMISTRY@ccl.net
Subject: Matrix diagonalization, dense and sparse
Cc: edelman@math.mit.edu
Reply-To: edelman@math.mit.edu


Hello,

The following is from the Numerical Analysis Digest, Vol. 94, No. 5. 
There should be some interest of computational chemists reading the 
CCL for this topic, I guess.

Herbert Homeier

----
Dr. H. Homeier
Institut fuer Physikalische und Theoretische Chemie
Universitaet Regensburg
D-93040 Regensburg
Germany

Phone: +49-941-943 4720
FAX  : +49-941-943 2305
email: homeier@rchs1.chemie.uni-regensburg.de     (preferred)
       homeier@vax1.rz.uni-regensburg.d400.de

----
From: Alan Edelman <edelman@BOURBAKI.MIT.EDU>
Date: Mon, 24 Jan 94 21:40:58 EST
Subject: Large Linear Algebra Survey

THE LARGE NUMERICAL LINEAR ALGEBRA SURVEY

  Many of you may be familiar with my series of surveys designed to 
assess users' needs and give perspective on the state of computing.
I have learned that such surveys are difficult because computational 
scientists come from so many different fields.  I annually read
many technical papers outside of my field of specialty -- each with
its own jargon.  Though this is time consuming, I think the information
gathered has proved quite valuable.

  My last survey may be found in the Journal of Supercomputer 
Applications, 7 (1993), 113-128.

  This year I would like to ask about both sparse and dense problems.
                                           ^^^^^^     ^^^^^

  1) Has the world yet seen the solution of a 100,000 x 100,000
     dense linear system?

  2) Has the world yet seen the computation of some or all eigenvalues
     or eigenvectors of a dense symmetric 30,000 x 30,000 matrix?

  3) Has the world yet seen the computation of some or all eigenvalues
     or eigenvectors of a dense non-symmetric 10,000 x 10,000 matrix?


A) I would like to hear about any solutions to an n x n system
   of equations where n > 10,000 for dense problems, or
   n > 100,000 for sparse problems.  I would like to know
   what is your solution method, where the problem arises,
   and references to your papers and also an elementary paper
   or text on the subject.  Also, I would like to know
   about the time and accuracy of your solution.  

B) I would like to hear about eigenvalue problems, again
   with n>10,000 for dense problems, or n>100,000 for
   sparse problems.  Please answer the same questions
   as in A.

c) If you have a large problem, how would your work be
   influenced if we could solve problems 100 times
   as large in the same amount of time?

  Thanks for your cooperation.  This survey seems to have a wide
readership and your work will be duly noted.  If you have participated
before, I look forward to your updates.  If not, I look forward to
hearing from you.

Thanks again
Alan Edelman
Dept of Mathematics
MIT 2-380
Cambridge, MA 02139
edelman@math.mit.edu


From nduic@x400.srce.hr  Tue Feb  1 06:46:20 1994
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Date: Tue, 1 Feb 1994 12:22:18 +0100
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From: Neven Duic <nduic@x400.srce.hr>
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To: CHEMISTRY@ccl.net
Subject: Physical chemistry list


Dear Netters,

Does anyone knows any physical chemistry list like this one? I would 
especially be interested in one dealing with reaction kinetics.

Faithfully Yours
		Neven Duic
nduic@x400.srce.hr
nduic@uni-zg.ac.mail.yu

From herbert.homeier@rchs1.chemie.uni-regensburg.de  Tue Feb  1 07:46:10 1994
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Date: Tue, 1 Feb 94 12:51:02 +0100
From: Herbert Homeier (t4720) <herbert.homeier@rchs1.chemie.uni-regensburg.de>
Message-Id: <9402011151.AA01870@rchs1.chemie.uni-regensburg.de>
To: CHEMISTRY@ccl.net, ysn@zoyd.ee.washington.edu
Subject: NSF Sponsered Positions in Theoretical Atomi
Cc: c5008@ccl.net



In article FF5@murdoch.acc.Virginia.EDU, shree@willow.cse.ucsc.edu (Shree N. Murthy) writes:
> 
> 
>   NSF SPONSORED POSITIONS IN THEORETICAL ATOMIC PHYSICS AT IIT-MADRAS 
>   ^^^ ^^^^^^^^^ ^^^^^^^^^ ^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^ ^^^ ^^^^^^
> Applications are invited for  2  positions  available  under  the  NSF 
> sponsored  research  project  entitled   "IONIZATION   OF   ATOMS   BY 
> ELECTROMAGNETIC RADIATION  AND  CHARGED  PARTICLES,  award  in  Indian 
> Currency" under the direction of P.C.Deshmukh (Department of  Physics, 
> Indian  Institute  of  Technology,  Madras  -  600  036,  India)   and 
> S.T.Manson  (Department  of  Physics  and  Astronomy,  Georgia   State 
> University, Atlanta, 30303, USA). The project will involve  the  study 
> of atomic photoabsorption and charged particle collision processes and 
> will involve furthering skills in relativistic quantum theory  /  many 
> body methods / quantum collision theory / and computational methods in 
> atomic physics. The positions will initially be offered for  one  year 
> and are extendable upto 3 years under this project.
> 
> The positions available are:
> 
> (1) Senior Project Officer (Grade II).
>     
>   This is a post-doctoral position and the applicant  is  expected  to 
>   have  an  excellent  academic   career,   research   experience   in 
>   theoretical physics, working knowledge of relativistic / many-body / 
>   scattering  theory  methods,  and  experience   with   computational 
>   techniques. 
> 
> (2) Junior Research Fellow.
> 
>   The applicant for this position must have an M.Sc. degree in Physics 
>   and an excellent academic career. The selected candidate  will  have 
>   the opportunity to register for a Ph.D. program at IIT after meeting 
>   some additional requirements (eg. satisfactory GATE/CSIR/UGC score).
>                                                        
> Applications must be sent to  the  undersigned   before  February 15, 1994. 
> 							 ^^^^^^^^ ^^  ^^^^
> Applications must include the applicant's brief curriculum vitae and a 
> clear indication of the earliest date on which the applicant can join. 
> 
> The applicants are requested  to  have  a  letter  of  reference  sent 
> directly to the undersigned by two of the applicant's referees.
> 
>                      P.C.Deshmukh 
>                      Department of Physics, 
>                      Indian Institute  of  Technology, 
>                      Madras - 600 036, India.
> 
> NOTE:  Only BRIEF INQUIRIES & ADVANCE APPLICATIONS can be received
>        on the e-mail or FAX. Actual, formal applications must come by post!  
>                                                          ^^^^         
> e-mail : phy1!deshmukh%iitm@sangam.ernet.in
> FAX    : (44) + 235 0509.
> PHONE  : (44) + 235 1365 * 3222 / 3201.
> 
> 
> 



----------------- 
Herbert.Homeier@rchs1.chemie.uni-regensburg.de



From young@slater.cem.msu.edu  Tue Feb  1 08:47:35 1994
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Date: Tue, 1 Feb 94 08:45:07 -0500
From: young@slater.cem.msu.edu (Dave Young)
Message-Id: <9402011345.AA21032@slater.cem.msu.edu>
To: chemistry@ccl.net
Subject: Summary of Gaussian quirks



Hi,

	Here is the summary of messages received about Gaussian quirks.

The original posing was
*******************************************************************
>Hi,
>
>	I'm sure many of the subscribers to this list are fluent users
>of the Gaussian XX programs.  Although these are wonderful programs,
>the number of revsions and authors has created a number of places
>where the manual is either wrong or too vague. 
>
>	I don't mean to offend the authors.  I couldn't keep on top
>of that volume of code either.
>
>	However, my question is this does anyone have a compilation
>of the various work arounds for these quirks?  Following are two
>that I have found.
>
>1.  In order to request a tighter convergence criteria, the command
>"conv=7" for 10**-7 convergence doesn't work in our version, but the
>command "iop(5/6=7)" will have the same result.
>
>2.  When doing a CISD calculation, the command "pop=no" does not give
>a complete set of natural orbitals with occupation numbers.  (By complete
>set, I desire all orbitals with non-zero occupations.)  However, if 
>you are creating a cube file from a CI calculation and have the
>commands "pop=no density=ci cubedensity=density" THEN you get the
>natural orbitals.
>
>	Please send comments directly to me young@slater.cem.msu.edu
>and I will summarize for the list.


Replys are
**********************************************************************
From: rossi@t1.chem.umn.edu (Ivan Rossi)


Dear Dave,
	I don`t know what version of gaussian you have, but on my g92 rev b
this command work both with scf and casscf :
	scf=(conv=7)
that is equivalent to the iop(5/6=7) you reported.
I don`t use ci so i can't be helpful for the other case

	good luck
	Ivan

Ivan Rossi, Ph.D.                         |
Department of Chemistry                   |   EXPERT : (n) 
University of Minnesota                   |   someone who avoids all the 
207 Pleasant St. SE,Minneapolis, MN 55455 |   little errors, going straight
Tel. 612-624-6099                         |   towards the catastrophe   
e-mail : rossi@t1.chem.umn.edu            |

********************************************************************
From: rbw@msc.edu (Richard Walsh)

Dave,

The one that I would like to point out
is the description of the assignment
of additional basis functions to atoms using the MASSAGE
key word. The manual indicates that one should use the
'Center number' on page 78. The output uses the center
number inconsistently and if you have a system with dummy
atoms watch out because the output marks them as 'centers'.
If you do not get things exactly right you may end up 
with d-orbitals on hydrogen atoms! Anyway the best way to
avoid this problem is to count real atoms only and use
the GFPRINT key word to confirm that you got what you
wanted. I reported this to Doug Fox and he seemed to 
take an interest, but a fix was not in the most recent
release of the manual. I think that to some extent they
are relying on the availability of the new book to 
compensate for what is lacking in the manuals.


Richard Walsh
Minnesota Supercomputer Center
Chemistry Applications 

****************************************************************
From: FOX@cmchem.chem.cmu.edu


  Dr. Young,

  Your first quirk is exactly as you describe, additional options were 
added which make CONV no longer unique.  You need to use CONVER for
post-HF and SCF=CONVER=n for SCF convergence.

  Your second quirk is one I don't recognize.  I tried to duplicate it
here and did not find a difficulty.  Can you send an input which shows
the difficulty to 

help@gaussian.com

   In general we stand ready to address questions/problems you have with
Gaussian at that address.

Doug Fox
Director of Technical Support

*********************************************************************
From: FOX@cmchem.chem.cmu.edu

   Dr. Young,

   For the largest part we have been able to correct the code to back up
the manual so most of the quirks are taken care of.  One feature which is
commonly missed is that you can only specify a keyword once on the route
card, i.e.

# MP2/6-31G* MP2=Stingy

will produce an MP4 calculation instead of MP2.

   On the density question I now understand the confusion.  The CI is not
formed by default for a CISD energy calculation.  This requires an additional
step to solve coupled perturbed equations and applies to any of the post-HF
methods which can produce a gradient, MP2, QCISD, CIS etc.  This step can
be fairly costly if all you require is the energy so the default is to analyze
the HF density unless you include the DENSITY keyword.  Thus the NO analysis
in you first case is of the HF density and the NO's have the all or nothing
population you observed.  In the second case you have truly analyzed the CI
density.

  My general recommendation is to use DENSITY or DENSITY=CURRENT which selects
the DENSITY of your energy keyword, if it is available, rather than using
DENSITY=CI which would fail if you did an MP2 for example.  You could also
consider adding DENSITY=CURRENT into the Default.Route file on your system
if you always want to produce the density.

   Doug Fox
   help@gaussian.com


				Dave Young
				young@slater.cem.msu.edu
				youngdc@msucem




From herbert.homeier@rchs1.chemie.uni-regensburg.de  Tue Feb  1 09:46:12 1994
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Date: Tue, 1 Feb 94 15:40:45 +0100
From: Herbert Homeier (t4720) <herbert.homeier@rchs1.chemie.uni-regensburg.de>
Message-Id: <9402011440.AA02386@rchs1.chemie.uni-regensburg.de>
To: CHEMISTRY@ccl.net, ysn@zoyd.ee.washington.edu
Subject: faculty positions at Duke
Cc: carla@cs.duke.edu


**crossposted to computational chemistry list and young scientists network.**
**by Herbert.Homeier@rchs1.chemie.uni-regensburg.de

In article 2i9q6cINNpkp@YOGI.NA.CS.YALE.EDU, carla@cs.duke.edu (Carla Ellis) writes:
> 
> 
> 
> DUKE UNIVERSITY
> Department of Computer Science
> 
> We invite applications for three tenure-track or tenured faculty positions in
> computer science starting September 1994.  
> 
> Two positions are available at various ranks 
> (assistant, associate, or full professor) in the area of 
> EXPERIMENTAL SYSTEMS, 
> and one position is available at the rank of assistant professor 
> preferably in the area of SCIENTIFIC COMPUTING.  
> 
> Areas of primary interest in experimental systems include 
> operating systems, computer architecture and digital systems design, 
> high-speed networks, software design environments and engineering, 
> parallel processing, databases and object-oriented technology, 
> multimedia, graphics and algorithm animation, and
> compilers.  
> 
> Areas of primary interest in scientific computing include
> numerical algorithms and analysis (e.g., nonlinear methods, multigrid
> techniques, domain decomposition, adaptive algorithms, inverse problems),
> large-scale computation, scientific visualization, scientific databases and
> digital libraries, and application-specific computing (e.g., environmental
> computing, biomedical computing).  
> 
> Exceptional candidates in all areas of computer science will be considered.
> 
> The Department has major research efforts and funding in the areas of
> systems, algorithms & complexity, scientific computing, and artificial
> intelligence.  Facilities include a CM-5 parallel computer, over 100 graphics
> workstations, and access to a variety of supercomputers through MCNC in
> nearby Research Triangle Park.  The Department will relocate in Summer 1994
> into spacious new quarters in the $70 million Levine Science Research Center
> now nearing completion.  The Durham area in North Carolina, rated as one of
> the five best places to live in the U.S., offers a wide variety of
> professional, cultural, and recreational attractions.
> 
> Applications should include a curriculum vitae, a list of publications,
> copies of the most important publications, and a list of references.  
> A Ph.D. in computer science or related area is required.  Applications
> should be sent by February 15, 1994 to
> 
>   Professor Jeffrey S. Vitter, Chair
>   Department of Computer Science
>   Duke University
>   Durham, NC 27708-0129
> 
> Duke University is an affirmative action, equal opportunity employer.
> 
> 



----------------- 
Herbert.Homeier@rchs1.chemie.uni-regensburg.de



From jkl@ccl.net  Tue Feb  1 16:51:08 1994
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From: Jan Labanowski <jkl@ccl.net>
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Date: Tue, 1 Feb 1994 16:50:54 -0500
Message-Id: <199402012150.QAA07418@krakow.ccl.net>
To: chemistry@ccl.net
Subject: Any takers for Density Functional Theory Book
Forwarding: Mail from 'Jan Labanowski <jkl@ccl.net>'
     dated: Tue, 1 Feb 1994 16:40:53 -0500
Cc: jkl@ccl.net



Dear Netters,

I am getting questions about the book which I coedited with Jan Andzelm:
  Density Functional Methods in Chemistry (Eds. Jan Labanowski, Jan Andzelm)
  Springer-Verlag, New York, 1991
like every other week. The book is out of print. No more books in even the
more obscure book warehouses.
My question is... Should I talk to Springer-Verlag and encourage them
to do a reprint? If so, how big is the interest in this book?

To repell accusiations that I am greedy: I did not take a penny for editing
the book then, and will not take a penny for it now, if it is reprinted.

Now, if you see that it is still needed and is not terribly out of date,
maybe, there will be a chance to encourage Springer-Verlag to reprint it.

So please, send me your vote: 
   Would you buy, or recommend for your library to buy the book, if it was
   available? 
Your vote is noncommitting, of course. I will keep your responses in strict
confidence and delete them in about a week. I just need to see if there
is an interest in the book.

Jan Labanowski
jkl@ccl.net


From bross@shell.portal.com Tue Feb  1 16:05:16 1994
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Date: Tue, 1 Feb 1994 13:06:00 -0800
From: Wilson S Ross <bross@shell.portal.com>
Message-Id: <199402012106.NAA08003@jobe.shell.portal.com>
To: chemistry@ccl.net
Subject: hyper journals 
Status: RO

Rainer Stumpe of Springer-Verlag:
> 
> ... Hypertext links
> would allow me to access previous volumes at the click with my
> mouse, if I wanted to. The journals I would browse had true-
> color images, would provide video sequences when time dependent
> phenomena need to be visualized, and audio signals where
> appropriate. THAT TECHNOLOGY IS THERE, TOO. I do not think I
> would browse and read a journal if I had to retrieve,
> decompress and files to reassemble an article; 
 
Sounds like World-Wide Web, which transparently handles everything.

> While the technology is there - as there are freeware programs
> mentioned by Dr. Seibel - I wonder how widespread it is. Maybe
> I can use it later this year in a pilot project Springer-Verlag
> is setting up. But can you?
 
If you want to ftp xmosaic for free from NCSA and connect to
World-Wide Web. All you need is a Unix/X machine, a PC or a Mac
on the Internet, I believe. This does not cover everyone yet,
but probably covers sufficient computational chemists to get
off the ground.

> What would happen, if I switched all my journals to that new
> technology? 

I for one might begin to use them more. I'm tired of lugging
things around in the library.

> Wouldn't they just disappear from lack of
> submission (the ambitious e-journal Current Clinical Trials
> apparently is suffering from technologically negligent
> authors). Am I correctly assuming, scientists publish to be
> read and cited? Or do they publish to support advanced
> technology?
 
As soon as I can, I will publish electronically. So there's one vote!

Bill Ross

From 100012.1163@CompuServe.COM Tue Feb  1 16:45:49 1994
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Date: 01 Feb 94 15:14:41 EST
From: "Rainer Stumpe 100012,1163" <100012.1163@CompuServe.COM>
To: <chemistry@ccl.net>
Subject: Electronic Publishing
Message-ID: <940201201440_100012.1163_BHB75-1@CompuServe.COM>
Status: RO

To:   >internet:chemistry@ccl.net
>From 100012.1163@compuserve.com Rainer Stumpe
Subj: Re: Electronic Publishing

Dear Fellow Netters,

I received a couple of messages on the subject to my private
mail box. I will answer publicly, however, and more generally.

No, I do not have access to WWW nor do I use Mosaic. It is now
only a few months that we have direct access to Internet. It
took years of discussions with the operating organizations to
get that access (there was a lot of suspicion that we would
misuse public information media for commercial purposes).

Yes, we have an obsolete main frame in-house computer system.
There are only few high-tech workstations available to the
Springer staff. It is not so much the cost for such equipment,
it is a problem of training people. Our employes have to work
for products that we can sell and earn their salaries. One can
expect learning to master new systems in their free time only
from a few, but they are there, others will follow.

Can e-publishing lower the cost of information? Well, should
it? Publishing is an economic factor (scientific publishing is
only a fraction of the total value of publications). There are
more than just publishers, who earn their living in the
industry: paper mills, typesetters, printers, mail services,
book sellers, journal agents, librarians, etc. If you think
about it, e-publishing will also feed many people: system
developers, communication line vendors, computer operators,
sysops, archivars, reformatters, etc. All what e-publishing
will do is shift the number of people working in an established
industry to an emerging industry. By making a job description
obsolete (e.g. the typesetter or the mailman who delivers your
favorite scientific journal) does not decrease the number of
mouths to feed! So, I do not believe information will become
less expensive in the end.

We at Springer think at a global and unified scale. We feel
obliged to the whole scientific community, regardless of
nationality or state of technical advancement. We are very
alert to new developments and we participate in the most
advanced technological developments (mainly in Germany and the
US). And when e-publishing leaves the state of limited
experimental applications, we will have e-journals etc. What
makes that transition expensive is that old and new technology
will coexist for quite some time. And we will have to provide
both kind of products if we take our goals seriously: support
free and unlimited flow of information.

Will publishers survive? Yes, some will. Those will, who adopt
fast enough to the changing environment - but that is true for
any profession, is it not? I am convinced commercial publishers
will survive, because they have something to add to the whole
information process. And that is not just layout and promotion.
That profession would otherwise not have survived for 200
years.

All this discussion started with the question of color plates.
Let me comment my personal view. And I am limiting myself to
sciences (not arts, not medicine). Color may distract attention
or focus it on a minor issue (I use color transparencies in
presentations if I have something to hide). Black-and-white
line drawings have their advantage over multicolored area
graphs (not only in sciences): the viewer cannot easily be
cheated, the psychology is better known (e.g. using logarithmic
scale). I do believe, color should be used sparsely and applied
only where necessary. Would you prefer watching the movie
"Casablanca" in color?

Sincerely yours,

Dr. Rainer Stumpe
Sciences Editorial
Springer-Verlag
Tiergartenstr. 17
D-69121 Heidelberg

Phone: +49-(0)6221-487 310
Fax:   +49-(0)6221-487 366
Internet: Stumpe@spint.compuserve.com


