From brassele@bagneux.cnet.fr  Mon Mar 18 09:17:12 1996
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From: Sophie BRASSELET <brassele@bagneux.cnet.fr>
Message-ID: <827151587.8349.0-x400.issy.cnet.fr*@MHS>
To: chemistry@www.ccl.net
Subject:  MOPAC:transition dipole


I am interested in the calculation of
transition dipole moments between the
excited states and excited state dipole
moments for various molecules. This possibility
is specified in the MOPAC capacities from
the MOPAC manual, but no further indication
is given. I would like to know if there is
a specific keyword for that in the program
or if it is necessary to make calculation
by ourselves from MOPAC results on 
molecular orbitals.
Thanks a lot for your attention!

Sophie Brasselet
PhD student in Molecular ingeneering
for non linear optic
Email: Brassele@bagneux.cnet.fr
Phone: 33 1 42317574
SMail: CNET
       196 av. H. Ravera
       92225 BagneuxPAB/BAG/CDP/EQM
France

From herbert.homeier@rchs1.chemie.uni-regensburg.de  Mon Mar 18 10:17:11 1996
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Date: Mon, 18 Mar 96 12:43:42 +0100
From: Herbert Homeier t4720 <Herbert.Homeier@chemie.uni-regensburg.de>
Message-Id: <9603181143.AA15730@rchs1.chemie.uni-regensburg.de>
To: P8946019@vmsuser.acsu.unsw.EDU.AU, CHEMISTRY@www.ccl.net,
        c5008@rchs1.chemie.uni-regensburg.de
Subject: Re: CCL:STO integration code
Content-Type: text/plain
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Hugh, 

have a look on

FORTRAN 77 Program Package S_INT:
Computer Physics Communications Program Library, Catalogue number: ACJU. 
Description: [13] 

FORTRAN 77 Program Package D_INT:
Computer Physics Communications Program Library, Catalogue number: ACNV. 
Description: [17] 

[13] Herbert H. H. Homeier, E. Joachim Weniger, and E. Otto Steinborn. 
     Programs for the evaluation of overlap integrals with B functions. 
     Computer Physics Communications, 72:269-287, 1992. 

[17] Herbert H. H. Homeier and E. Otto Steinborn. 
     Programs for the evaluation of nuclear attraction integrals with 
     B functions. 
     Computer Physics Communications, 77:135-151, 1993. 

and references therein. More references on that topic can also be found
under my homepage. The STO molecular integrals can be written as finite linear
combinations of integrals with B functions.

Regards

Herbert

----------------------------------------------------------------
Dr. Herbert H. 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: na.hhomeier@na-net.ornl.gov
<A HREF="http://rchs1.uni-regensburg.de/%7Ec5008/">HOMEPAGE</A>
---------------------------------------------------------------

From joubert@ext.jussieu.fr  Mon Mar 18 11:17:13 1996
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To: chemistry@www.ccl.net
From: joubert@ext.jussieu.fr (laurent JOUBERT)
Subject: ECP FOR DFT


Dear Netters,

Does anyone know special ECP (for lanthanides and actinides)
developped for DFT methods ?
Do the Hartree-Fock's ECP work correctly with DFT ?

Thanks in advance for your answers.

laurent JOUBERT


------------------------------------------------------------------
                         Laurent JOUBERT

          Ecole Nationale Superieure de Chimie de Paris
      Laboratoire d'Electrochimie et de Chimie Analytique
                  11, rue Pierre et Marie Curie
                   75231 PARIS CEDEX 05- FRANCE

                        Tel : 44-27-66-94
                        Fax : 44-27-67-50

                  E-Mail : joubert@ext.jussieu.fr
               WWW site : http://www.enscp.jussieu.fr
------------------------------------------------------------------



From peon@medchem.dfh.dk  Mon Mar 18 12:17:45 1996
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Date: Mon, 18 Mar 1996 17:24:07 +0100
To: CHEMISTRY@www.ccl.net
From: peon@medchem.dfh.dk (Per-Ola Norrby)
Subject: Numerical Recipes


        Netters,

        The codes in "Numerical Recipes in C" (or your favourite language)
could originally be purchased from the publishers.  It's been a while, I
wonder if anybody knows if ordering a disk is still the only way to get
these codes (except entering them yourself from the book), or if they are
now available on the net.

        Thanks in advance,

        PeO Norrby


^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 *  Per-Ola Norrby
 *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
 *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
 *  tel. +45-35376777-506, +45-35370850    fax +45-35372209
 *  Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/



>From owner-chemistry@ccl.net Mon Mar 18 11:25 EST 1996
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Date: Mon, 18 Mar 1996 17:32:46 -0800
From: Annett Fengler <qieby@mlucom.urz.uni-halle.de>
Organization: mlu
To: CHEMISTRY@ccl.net
Subject: fluorine parameters for AMBER4.1




Dear subscribers,
I need fluorine parameters for the calculation with AMBER force field. I
have the version AMBER4.1 and the parameters I need are missing (bonding
angles OH-CT-F, CT-CT-F).

Dipl.-Chem. Annett Fengler
Martin-Luther-Universität Halle-Wittenberg
Weinbergweg 16
D-06120 Halle/Saale


>From qojskd@uscmail.usc.es Mon Mar 18 10:19 EST 1996
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Date: Mon, 18 Mar 1996 16:20:43 +0100
Message-Id: <199603181520.AA00824@uscmail.usc.es>
From: "Javier Sardina"  <qojskd@uscmail.usc.es>
To: CHEMISTRY@www.ccl.net
Subject: Freeware for NMR processing



Dear netters:

  It is a pleasure to announce that version 3.1.2 of the NMR processing program 
SwaN-MR is available, as a compressed-self-expanding file and a swaninfo.txt 
file, (via anonymous ftp) from the following repositories:

qobrue.usc.es
directory /ftp/pub/nmr/SwaN_MR_312

www.ccl.net
directory /pub/chemistry/software/MAC/Swan-NR

Or from the following gopher server:

gopher://www.ccl.net:73/11/software/MAC/Swan-NR

SwaN-MR is a FREEWARE program for the Macintosh (with FPU) and PowerMac. It 
processes and analyzes NMR spectra (1D to 4D, from Varian: XL, VXR, Gemini, 
Unity. Bruker: AC, AM, AMX. 20-bit files: Nicolet. Binary files: GE, MacFID. 
ASCII files: real part of transformed spectra). It is also very useful in 
annotating, printing and presenting spectra. The program has been written by:

Dr. Giuseppe Balacco
MENARINI RICERCHE s.p.a.
Via Sette Santi, 3
I-50131 Firenze
ITALY
phone: 39 55 56 80 339
fax:   39 55 56 80 419

In order to use SwaN-MR you need to write a SIGNED AND DATED LETTER (no fax or 
e-mail messages) to Dr. Balacco requesting a LICENSE. There is no fee for the 
license.

The program's capabilities include:
Weighting (9 different window functions)
FFT up to 256K points (real, complex, hypercompex, etcI)
Phase Correction (1 manual and 2 automatic options)
Magnitude representation
Baseline Correction (6 options, including 5th degree polynomials and 
trigonometric series)
BasePlane correction
Integration (manual and automatic in 1 and 2 dimensions)
Least Squares Fitting (to Lorentzian or Gaussian functions)
Quanto-mechanical simulations
Fast Linear Prediction
Digital Solvent Suppression
T1 calculation (inversion recovery)
Spectral Editing (algebraic addition and much more)
Symmetrization
Spectral simulation (up to 9 non-equivalent 1/2 spins -40 in total-)
AND MANY MORE...

WHATUS NEW IN VERSION 3.1.2
	in the historical part
1. Loading 2D files from disc is more than twice faster.
2. A progress-dialog in most converters.
3. The RResultsS window can mantain an almost unlimited quantity of text.
4. More compatibility with Bruker DRX files.
5. The command: Full Atomatic Baseplane correction.
6. The guest spectra donUt disappear with the commands RLoadS, RExtractS, etcI
7. The command RRaw DataS is more flexible.
8. A new converter for spectra in the ASCII format.
9. You can continue using keys like <+>, <->, etcI even when phasing.
10. The command TView/IntegralU.
11. Solvent Suppression is faster and friendly with background applications.
12. Digital Phase is faster in 2D spectroscopy.
13. <Option> + TSymmetrizeU = the new command TTransposeU
14. You can phase directly a 2D spectrum with the clock!
15. The manual has been written in English !!!!!
16. Many small errors have been corrected.

	in the spin simulation part:
1. More correct spin system simulations.
2. Error Analysis.
3. The duck icon performs a different action.
4. Fitting speed is orders of magnitude higher and does not depend on the TpullU
parameter.
5. J values may be linked one to another.
6. Lines may have either Gaussian on Lorentzian lineshapes.
7. There are 5 new fitting options.

  Happy NMR processing

        F. Javier Sardina
  Associate Prof. of Organic Chemistry            phone: (34)-81-591085
  Departamento de Quimica Organica                (34)-81-563100-Ext 4249
Universidad de Santiago de Compostela             fax:   (34)-81-595012
15706 Santiago de Compostela. SPAIN               e-mail: qojskd@usc.es



From owner-chemistry@ccl.net  Mon Mar 18 13:21:13 1996
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Date: Mon, 18 Mar 1996 12:06:15 -0600
To: chemistry@ccl.net
From: wwelsh@jinx.umsl.edu (William Welsh)
Subject: Open Postdoctoral Position


Dear Netters,

I have an immediate opening for a postdoctoral researcher in my laboratory.
Funding is available for three separate projects, and the applicant should
identify which of these projects is most appealing.  Project One deals with
molecular modeling of thermo-oxidative stability and solvent (water)
permeability associated with polymers (e.g., polyimides).  First-hand
knowledge of polymer modeling software (e.g., Insight/Discover or Cerius_2)
and applied quantum mechanics is highly recommended.  Project Two deals with
studies of the deposition and catalytic reaction of gases onto metal (Cu,
Ni, etc.) surfaces using both classical and quantum approaches.  Project
Three deals with de novo computer-aided design of chemotherapeutic
inhibitors using receptor mapping,  QSAR and 3D-QSAR approaches, neural nets
and genetic algorithms, and combinatorial libraries.  Projects One and Two
have the highest level of priority as the present time.

Funding for this position is budgeted for two years, although initial
appointment will be made for one year with renewal for the second year
pending (i) continuation of the grant for the second year by the funding
source and (ii) successful progress in the first year of work.  Salary is  >
$25,000 but is negotiable, and the position pays full fringe(e.g., medical)
benefits.  The applicant would be joining an active and aggressive reseach
team which already includes three postdocs, with excellent opportunities for
professional growth and for interactions with industrial collaborators (this
means good job prospects!)  The computational facilities and excellent (12
SGIs plus numerous other workstations and PCs with peripherals), and
available software includes Insight/Discover, Cerius_2, Macromodel, Spartan,
Semichem, Gaussian 9X, Sybyl (CoMFA), BrainMaker (for neural nets), and
Pirouette (for regression, etc.) plus assorted plotting, drawing, and word
processing programs.  Also, in July/August 1996 we will be moving  into a
large and modern computational-chemistry laboratory located in the newly
constructed Center for Molecular Electronics adjacent to the Chemistry Dept.

Please mail and/or email your full resume and/or CV including list of
publications and the names of three professional references to:

Prof. William J. Welsh
Dept. of Chemistry
University of Missouri-St. Louis
8001 Natural Bridge Rd.
St. Louis, MO 63121
Phone: 314-516-5318




From herrmann@hermes.informatik.uni-stuttgart.de  Mon Mar 18 14:17:21 1996
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Date: Mon, 18 Mar 1996 19:51:39 +0100
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From: Frank Herrmann <herrmann@odysseus.informatik.uni-stuttgart.de>
To: peon@medchem.dfh.dk
CC: CHEMISTRY@www.ccl.net
In-reply-to: <v01540b07ad733df27db5@[130.225.177.59]> (peon@medchem.dfh.dk)
Subject: Re: CCL:Numerical Recipes



Hi,

There is a webpage:

http://cfata2.harvard.edu/nr/nrhome.html

It looks like you can get the books for free but need your credit card
to download the routines.

regards,

-----------------------------------------------
Frank Herrmann, Computer Scientist, PhD Student
Dept. of Molecular Biophysics 0810
German Cancer Research Center
Im Neuenheimer Feld 280, D-69120 Heidelberg
Tel: (49) 6221-422336, FAX: (49) 6221-422333
email: Herrmann@odysseus.informatik.uni-stuttgart.de

From R.L.W.M.Erens@chem.RUG.NL  Mon Mar 18 14:28:36 1996
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Date: Mon, 18 Mar 1996 18:53:18 +0100
From: "R. L. W. M. Erens" <R.L.W.M.Erens@chem.RUG.NL>
Subject: How is reduced mass in G94 computed?
To: chemistry@www.ccl.net
Message-id: <314DA30E.76F7@chem.rug.nl>
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Hello,

I'm not very familiar with frequency calculations; I apologize if this 
is a very dumb question.

In Gaussian94, for the optimized geometry of LiH (HF, 6-31G*) I obtain 1 
vibrational mode of SG symmetry with a frequency of 1416.1757 
wavenumbers and a reduced mass of 1.1293 AMU.
I can't understand that latter value. Why is it unequal to 1/ [ (1 / 
7.016) + (1 / 1.00783) ] = 0.88124 in which I used the atomic masses of 
Li and H?

Thanks for your attention,

Roger
-- 
drs. Roger L. W. M. Erens

Laboratorium voor Chemische Fysika
Nijenborgh 4
9747 AG  Groningen
The Netherlands

tel. +31 50 363 43 77
fax. +31 50 363 44 41
e-mail erens@chem.rug.nl
WWW URL http://theochem.chem.rug.nl/~erens/

From toni@athe.wustl.edu  Mon Mar 18 14:33:46 1996
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Date: Mon, 18 Mar 1996 12:47:15 -0600
From: toni@athe.wustl.edu (Toni Kazic)
Message-Id: <9603181847.AA13410@athe.wustl.edu>
To: shenkin@still3.chem.columbia.edu
Cc: chemistry@www.ccl.net, elewars@alchemy.chem.utoronto.ca
In-Reply-To: <9603161940.AA10986@still3.chem.columbia.edu> (shenkin@still3.chem.columbia.edu)
Subject: Re: CCL:PRONUNCIATION ON CONFORMER


Peter,


I don't have a good Latin dictionary here, but a quick squint at the 1966
edition of Merriam-Webster's dictionary (largish, but certainly not the
OED) makes me a bit skeptical of your etymology, though I confess I
sometimes used to say CONformer.


First some background.  In Latin

	conformare is the verb,
	conformation, conformatio the noun (I don't have my
Latin-grammar-for-idiots-like-me handy, so I can't spot which declension)


>from which we derive our English words

	to conform
	conformation
	conformer.

I presume their only difference is one of gerund-ness, so that the verb is
the ultimate root.  In Latin, I see no reason why the stress wouldn't be on
the penultimate and antepenult syllables, so conforMAre and conforMAtion.
I would like to hear from someone who knows Latin on these points!


Now in English, the dictionary gives the following pronunciations.  I'll
completely capitalize the syllable with primary stress, and separate the
secondarily-stressed syllable by //, and optional secondary stress by ||.
Be aware that syllables for spelling and phonetic syllables are evidently
not the same, even in a given word.  I am separating the (mostly) phonetic
syllables by blanks.  Notice the spelling isn't the IPA or anything close!

	con FORM			ME <- MF <- L
	con FOR mable			
	con FORM ance
	con FOR mer
	con FOR /mism/			F
	con /form/ aBIL i ty
	/con/ |for| MA tion		L

So the stress is shifting between the second and third syllable, and notice
the position of the "m" sound slides back and forth across that boundary.
I suspect for many of us that "m" sound gets doubled, so it ends up on both
syllables simultaneously.


What is going on?  The etymologies are sketchy so I'll guess.  The verb
"conform" comes into English quite early, and then mutates into adjectives
and nouns ("conformable", "conformance", "conformer") but retains the
stress on the second syllable.  This is certainly where I would stress the
modern French, so perhaps I've guessed wrong about the Latin stress.
"conformism" comes from modern French, so keeps its secondary stress.
The rule breaks at "conformability", when I suspect evolution lets English
stress rules dominate.  "conformation" is in English a straight borrowing
>from Latin, and so retains its (classical?  surely Vulgate) pronunciation,
allowing for compression of the last four letters into one sound.


Notice that in no case is the stress on the first syllable.  Whether the
chemical sense of the term derives from "conform" or "conformation" --- and
I would vote that it's an extension of the sense of "conformer", as defined
in 1966 ("one that conforms") --- you can't use it to justify what I agree
may be the most common pronunciation.  I suspect CONformer comes by analogy
to ISOmer.  It seems to me one might wish to retain the different stress to
distinguish among the different connotations of the word, but if so that
usage will be established over time.  This is a case where everyone
world-wide votes with their mouths ;-)!


But Peter, I'm not giving up on the plural nouns data and media (and
indices, and formulae, and basilica, and . . . )!


Cheers,

Toni Kazic
Institute for Biomedical Computing
Washington University
toni@athe.wustl.edu
http://ibc.wustl.edu/~toni

From fparnold@solids.uchicago.edu  Mon Mar 18 15:17:13 1996
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Date: Mon, 18 Mar 96 13:35:32 -0600
From: fparnold@solids.uchicago.edu (Fred P. Arnold)
Message-Id: <9603181935.AA05410@solids.uchicago.edu>
To: chemistry@www.ccl.net
Subject: HF-ECPs for DFT calculations


Hello.

laurent JOUBERT (joubert@ext.jussieu.fr) wrote asking about ECPs for     
lanthanides for use in DFT calculations, and whether or not the HF ECPs
work correctly.

I cannot address the first question, but the second one was addressed in the 
recent paper by Hay and coworkers

Russo, T. V.; Martin, R. L.; Hay, P. J., J. Phys. Chem., 1995, 99, 17085.

The basic consesus of the paper is that while the ECP itself may be used 
with good reliability, at least when compared to all electron calculations, 
the HF basis set is probably not reliable with DFT calculations.

						-fred arnold


From owner-chemistry@ccl.net  Mon Mar 18 15:21:07 1996
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Date: Mon, 18 Mar 1996 15:08:00 -0500 (EST)
Subject: CCL:  Large errors in semi-empirical transition state frequencies
To: chemistry@ccl.net
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Hi,
	We have been determining some transition state structures
using AMPAC and the keyword LTRD.  Sometimes we get two or three
negative eigenvalues and have to perturb the structure to get to 
only one.  There are times when one of the smaller negative eigenvalues
has a very large error associated with it:  for instance, -27 +/-
80.  Recently we found(?) a transition state with one negative 
eigenvalue but a large error on the smallest of the positive
eigenvalues.  Question:  How does one interpret these large errors? 
Should we worry that a large error in a positive value may not really
be a transition state?  Thanks for your help.

			R. G. Linck
			Chemistry
			Smith College
			rlinck@smith.smith.edu


From janetc@cache.com  Mon Mar 18 15:23:02 1996
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Date: Mon, 18 Mar 1996 14:37:22 -0400
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From: janetc@cache.com (Janet Cicariello-Cook)
Subject: Oxford Molecular Group at ACS


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From owner-chemistry@ccl.net  Mon Mar 18 16:17:32 1996
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Date: Mon, 18 Mar 1996 14:17:29 -0600
From: toni@athe.wustl.edu (Toni Kazic)
Message-Id: <9603182017.AA13524@athe.wustl.edu>
To: chemistry@ccl.net
In-Reply-To: <2.2.32.19960315151013.0090ed68@monte.br.rohmhaas.com> (message from Thomas Pierce on Fri, 15 Mar 1996 10:10:13 -0500)
Subject:  PRONUNCIATION ON CONFORMER


oops, I should have said "the primary stress on the first syllable",
not "the stress on the first syllable".  And note the option of stress on
the second syllable of "conformation", displacing that on the first.


Sorry if I've added to the confusion ;-),

Toni

From hinsenk@ERE.UMontreal.CA  Mon Mar 18 16:26:40 1996
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To: gl@coil.mdy.univie.ac.at
CC: chemistry@www.ccl.net
In-reply-to: <9603121852.ZM21266@coil.mdy.univie.ac.at> (gl@coil.mdy.univie.ac.at)
Subject: Re: CCL:OFF Files and MD
From: hinsenk@ERE.UMontreal.CA (Konrad HINSEN)


> Before I start worrying about OFF at all, I would really like to know:
> 
> 	1) When will there actually be a MD-program that understands OFF?
> 	2) Will OFF only be supported by AMBER (and SPASMS) or is there a
> 	   chance that other MD-programs (CHARMM, discover) will read OFF.
> 	3) Is there a (definitive) specification of OFF somewhere.
> 	4) Is there any other movement towards a universal file-format for
> 	   the specification of chemical systems for MD-simulations?

Why just MD simulations? I'd love to see a general file format for
*all* computational chemistry applications. Wouldn't it be nice
to be able to tell your ab-initio code to calculate the energy
for the 42nd configuration of an MD trajectory?

There is of course the small problem that various programs need
various information, and that you can never know in advance what
information other programs might possibly need. Therefore a general
file format would have to be extensible: each file would consist of
sections starting with identifying tags, and every program would
ignore tags it doesn't need or understand (those who happen to know
TIFF will know what I am talking about...). There would be standard
tags and program-specific tags. Such a file format can be extended
arbitrarily without giving up compatibility with old programs.  I've
used this approach a long time ago in a word processing program and in
spite of many updates the first version can still read the files
written by the latest.

Another important feature is to have both a text and a binary
version of the format, plus a simple program to convert between
the two.

Probably something like this can be implemented on top of
existing standards/libraries like netCDF. But defining a really
good format will take a lot of work, so I suppose it won't
happen any time soon :-(

-------------------------------------------------------------------------------
Konrad Hinsen                     | E-Mail: hinsenk@ere.umontreal.ca
Departement de chimie             | Tel.: +1-514-343-6111 ext. 3953
Universite de Montreal            | Fax:  +1-514-343-7586
C.P. 6128, succ. Centre-Ville     | Deutsch/Esperanto/English/Nederlands/
Montreal (QC) H3C 3J7             | Francais (phase experimentale)
-------------------------------------------------------------------------------

From toni@athe.wustl.edu  Mon Mar 18 18:17:18 1996
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Date: Mon, 18 Mar 1996 16:33:19 -0600
From: toni@athe.wustl.edu (Toni Kazic)
Message-Id: <9603182233.AA13748@athe.wustl.edu>
To: CHEMISTRY@www.ccl.net
Subject: stop cringing ;-)!  was PRONUNCIATION ON CONFORMER


Sorry folks,

I was either short-circuiting or subconciously joking: basilica is Greek!
basilica <- basilikos <- basileus or "early Christian church shaped like
Greek royal palaces"/"royal palace" <- feminine singular of "royal" <-
masculine noun "king".

Thanks to Konrad Hinsen for basilikos and no, I don't have Liddell and
Scott here either so I can't verify my transliteration of basileus.



Toni

From shenkin@still3.chem.columbia.edu  Mon Mar 18 19:17:13 1996
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Date: Mon, 18 Mar 96 18:22:08 -0500
From: shenkin@still3.chem.columbia.edu (Peter Shenkin)
Message-Id: <9603182322.AA21709@still3.chem.columbia.edu>
To: gl@coil.mdy.univie.ac.at, hinsenk@ERE.UMontreal.CA (Konrad HINSEN)
Subject: Re:  CCL:OFF Files and MD
Cc: chemistry@www.ccl.net


> From chemistry-request@www.ccl.net  Mon Mar 18 17:26:40 1996

> Why just MD simulations? I'd love to see a general file format for
> *all* computational chemistry applications. ...

Stay tuned for CEX (Chemical EXchange).  This is being assembled
quietly by a small consortium, and we want to get some sample
applications out to polish the implementation before announcing
it to the world.  

The impetus behind it is Frank Brown at Glaxo;  Dave Weininger
of Daylight Software has put together an underlying language
for passing data, and a few programs (RasMol, DGEOM) know how
to "speak" it already.  I'm beginning a MacroModel port.  

It's not so much a file format as a chemical database API.  Using
the API, one can write into a file or read from a file, or 
read/write to/from any CEX stream (which might be a program, for 
example).

Hopefully, sample implementations will be available within a
few months.  In the meantime, see:

	http://www.daylight.com/emug/cex-talk-dw/cex-talk.html

-P.
**************** In Memoriam, Minnie Pearl, 1913-1996, RIP *****************
*** Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ., ***
*** NY, NY  10027;  shenkin@columbia.edu;  (212)854-5143;  FAX: 678-9039 ***
*** MacroModel home page: www.cc.columbia.edu/cu/chemistry/mmod/mmod.html***


From jhwang@bphp.sci.ccny.cuny.edu  Mon Mar 18 23:17:15 1996
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Date: Mon, 18 Mar 1996 22:10:35 -0500
From: jianghua wang <jhwang@bphp.sci.ccny.cuny.edu>
To: CHEMISTRY@www.ccl.net
Subject: Force Field in G94


Dear Colleagues:

I used Gaussian 94 to calculate frequencies of small molecules.
Unfortuantely, there is no cartesian force field in the output file.
Does anyone know how to get the information of cartesian force
field from checkpoint file?(I don't wish to recalculate it.)

Thanks in advance.

Joshua Wang

************************************************************
*Joshua Wang		*Phone: 212-650-5502	           *
*Physics Department     *Fax:   212-650-5503	      	   *
*CCNY			*Email: 			   *
*New York, NY 10031     *  jhwang@scisun.sci.ccny.cuny.edu *
************************************************************