From chemistry-request@ccl.net Fri Aug 14 00:44:34 1992
Date: Fri, 14 Aug 1992 09:48 +1000
From: CHFW@cc.newcastle.edu.au
Subject: dipole moments
To: chemistry@ccl.net
Status: R

Hi, experts:

	When I did some ab initio CISD calculations of the potential 
energy surfaces of some triatomic molecules by Gaussian88, I found that 
the energies are done by CISD but the dipole moments at the geometries
are only calculated at the SCF level. I could not find a suitable 
command on the Gaussian menu to calculate the dipole moments at the 
CISD level. Does anybody know how to do it? 

 	Thanks in advance.

Feng


-- 
| Feng Wang          Department of Chemistry, The University of Newcastle     |
|                    Callagan,     N.S.W. 2308,          Australia            |
| Internet: chfw@cc.newcastle.edu.au   Tel: +61 49 21 5475                    |
|_____________________________________________________________________________|

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From chemistry-request@ccl.net Fri Aug 14 02:07:45 1992
Date: 13 Aug 1992 21:23:20 -0400 (EDT)
From: spollack%ester.mse.uc.EDU@OHSTVMA.ACS.OHIO-STATE.EDU (S.K. Pollack)
Subject: Personal Computers, Consulting and Taxes.
To: chemistry@ccl.net
Status: R

        This may or may not be a reasonable question, but since I know a number
of the faculty types on this board consult from time to time, I thought I
might pose a Tax question.
        I know full well that it is very(!!!) hard to justify a home computer
as a business cost as a professor, as the tax laws say that if the only
reason it exists is for your convenience, it ain't deductable.
        Let us say, just for arguments sake, that in the summer or your off
time, you perform some consulting and are payed for that work.  Can you
buy a computer (in this hypothetical case a portable to take to and from
the consulting work) and write it off (using some appropriate
depreciation schedule, probably over three years) as a busines expense?
This hypothetical case supposes that you do not currently pay estimated
tax, but crank up your normal deductions at your college to get a
correct payment by the years end?
        I am not trying to trick the government, bless their little hearts
and points of light, just what is in the realm of possible and ethical.
        You may post or mail to me if you feel that this is the wrong forum
for this exchange.


--
_______________________________________________________________________
Steven K. Pollack               |
University of Cincinnati        |
Department of Materials Science |   I notice that you are still
  & Engineering                 |   using polymers!
498 Rhodes Hall  ML#12          |     - Lt. Commander Montgomery Scott
Cincinnati, OH 45221-0012       |       U.S.S. Enterprise
spollack@ester.mse.uc.edu       |
________________________________________________________________________

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From chemistry-request@ccl.net Fri Aug 14 03:50:44 1992
Date: Thu, 13 Aug 92 20:13:54 -0700
From: Andy Jacobson <afj@anes.ucla.edu>
To: chemistry@ccl.net
Subject: Chemistry related mailinglists
Status: R

The question was raised as to what mailinglists are available
that discuss chemistry topics.
I have here a list, from unknown source, that lists several.
I gather that the format here is some sort of vms addressing.
To make use of the addresses from a non-vms site, simply reverse the 
order of the first tow items on each line, thus domain::list::! becomes
list@domain
NOTE: The lists that have a '-l' in their name are probably Listserv
mailinglists. In this case, send mail to listserv@domain, containing
the sole line:
sub listname-l your name

Happy reading!
-Andy Jacobson <afj@chem.ucla.edu>

iveuncc.bitnet::hiris-l::! High Resolution IR Spectroscopy
umdd.umd.edu::ics-l::! International Chemometrics Society
taunivm.tau.ac.il::interf-l:! Israeli Group on Interfacial Phenomena
usachvm1.bitnet::mossba-l:! Mossbauer Spectroscopy, Software & Forum
frors12.bitnet::share-l::! Spectroscopic Happenings on Actinides
rpiecs.bitnet::orgche-l::! Organic Chemistry e-conference
taunivm.tau.ac.il::physics-l:! Physics Fourum
brufmg.anmg.br::fisica-l:! Physics e-conference
rutgers.edu::polymerp::! Polymer Physics Discussion
frulm11.bitnet::rbmi::! Groupe de Reserche en Biologie Moleculaire
ubvm.bitnet::emflds-l::! Electromagnetics in Medicine
uk.ac.leicester-poly::pharmex:! Pharmacy Mail Exchange
ccl.net::chemistry::! Computational Chemistry e-conference


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From jkl@ccl.net Fri Aug 14 04:26:55 1992
Date: Fri, 14 Aug 1992 04:26:50 -0400
From: jkl@ccl.net
To: chemistry@ccl.net
Subject: Summary of geometries and frequencies
Status: RO

And now summary of the responses to experimental geometries and vibr spectra
Original question from jkl@ccl.net:
-------------------------- 
 Dear Netters
 I am trying to compare performance of a few quantum methods on the
 following molecules: CH3CH2OH (still popular...), HCOOH, CH3OH, CH3NH2
 and maybe CH3COOH.
 
 First geometries. These are popular molecules, however, the experimental
 gas phase geometries listed in Landolt-Bornstein, Harmony et al. - J.Phys.
 Chem.Ref.Data, and few papers from J.Mol.Spect. list only bond lengths
 and valence angles. As to valence angles, some are given indirectly
 as "tilt of the internal methyl group rotation axis". On the other hand,
 in papers of the Pople's group and in Hehre et al. "Bible", there are
 additional angles (usually angles between bisectors of H-X-H angles and X-Y
 bonds). I understand that "tilt" is good only for idealized equilateral
 methyls, which do not come this way from geometry optimization. 
 How these angles with bisectors were derived from experimental information,
 or maybe, I was looking in the wrong book? I could not find anything in the
 Landolt-Bornstein on these. Is there a trick to convert the "tilt" of the
 methyl group to these values? Also, I could not find anything on torsional
 angles for these molecules beside general statements about what are the likely
 conformations.
 
 Now frequences. I could find frequences for all above except CH3CH2OH
 in the Pople et al paper in Int.Quant.Chem.-Quant.Chem.Symp., 15, 269(1981).
 I do not know when to find ethanol. I will search Chem.Abs, but if good soul
 knows, I will be thankful. However, it looks like all these frequences are
 the plain experimental ones. Are there harmonically corrected experimental
 frequences for these? If so let me know... please...
 
 Send responese to jkl@ccl.net. I summarize if there is good response.
 Jan Labanowski
 jkl@ccl.net
 ---------------------------------------------

Answers: (Big Thanks to all of who responded...):

----------------------------------------------

From: Chris D Paulse <cpaulse@magnus.acs.ohio-state.edu
Message-Id: <9208091900.AA11695@top.magnus.acs.ohio-state.edu
Subject: Re: harmonic frequences and geometries
To: jkl@ccl.net
Date: Sun, 9 Aug 92 15:00:45 EDT

The geometries of these molecules obtained by experimential techniques are most
likely incomplete due to the fact that they are obtained from the rotational
constants of a wide variety of isotopomers.  In the case of planar molecules,
only two of the three rotational constants are independent of one another,
which certainly limits the amount of experimental data available for an
empirical least squares fit.  In the case of most of the molecules you mentioned
their high resolution rotational spectra will be dominated
by splittings due to torsional-rotational interactions (ethanol has two
independent internal nearly free rotors which complicate its spectrum
tremendously).  So it seems without looking at the references that a number
of simplifying assumptions were probably used in obtaining a spectroscopic
geometry for the molecule.  On the other hand, it should be possible to find
accurate spectroscopic geometries for both the cis and trans forms of formic
acid, as my old boss did some of the work on this.

Beware that most experimental geometries you find in the literature will not
be directly comparable to those obtained via an ab initio calculation.  Perhaps
the most common geometry is r_0, which is just obtained from fitting the
geometrical parameters to the uncorrected rotational constants for a series
of isotopomers and represents an average geometry in the ground vibrational
state.  The substitution geometry r_s comes closer to the r_e geometry, but
if any of the nuclei lie close to the three principal axes, it is bound to
have large error.  Perhaps the most unreliable is the r_\alpha, which is
a _thermally_ averaged geometry obtained by electron diffraction (contributions
>from any of the vibrational states populated at the temperature of the
experiment).  In my experience, often crystallographic geometries are 
more accurate than these.

You have unfortunately chosen, with the exception of formic acid, molecules
which present signifigant challenges to experimentalists in terms of the
deduction of an equilibrium geometry from observed spectra.  This is of
course due to the large amplitude motion that most of these molecules undergo
in their lower energy states.

As for vibrational frequencies, not only is it true that the experimental numbers
have to be corrected for vibrational anharmonicity, but with a large number of
modes (molecules with 5 atoms), the possibility of strong resonances becomes
important (these won't show up in your ab initio results).  Also, don't believe
that the experimental assignments of each mode for the molecule are definitive.
There are often ambiguities and errors in assigments of vibrational bands,
especially in low resolution spectra.

hope this helps,
Chris Paulse

------------------------------------------------------

>From Kurt.Hillig@um.cc.umich.edu Sun Aug  9 15:54:36 1992
Date: Sun, 9 Aug 92 15:48:40 EDT
From: Kurt.Hillig@um.cc.umich.edu
To: jkl@ccl.net

Jan -
 
    WRT  "I am trying to compare performance of a few quantum methods on the
 following molecules: CH3CH2OH (still popular...), HCOOH, CH3OH, CH3NH2
 and maybe CH3COOH...."
 
The gas-phase structural data are almost certainly done by microwave
spectroscopy (there is probably also electron-diffraction structure data
for many of these, but I'm an ex-MWer, not an EDer).  MW structures are
not equilibrium structures, but rather represent an "average" over the
zero-point vibrational motion in the ground vibrational state.  (Rarely
one obtains enough information from the spectra of excited vibrational
states to make a harmonic-approximation correction to get a "closer-to-
equilibrium" structure, but this is very hard work.)
 
  MW structures are usually obtained by least-squares fitting of the atomic
coordinates to experimentally determined moments of inertia of the normal
and several isotopically-substituted species.  Often, one finds that not
all of the atomic sites can be substituted - sometimes the isotopes are
too expensive, or the chemistry to make a selective substitution is too
hard.  Then too, there are vibrational and mechanical problems which sometimes
pop up; for example in N2O, a heavier isotope (14N-15N-16O) has a smaller
moment of inerta than a lighter one (14N-14N-16O), implying an imaginary
coordinate for the central Nitrogen.
 
  When problems such as these come up in a MW structure determination, they
are usually resolved by making assumptions about the structure, and using
these as constraints in the fit.  Typical assumptions include local C3v
symmetry of methyl groups (i.e. all C-H bond lengths and H-C-H angles are
identical), overall symmetry (e.g. Cs symmetry for CH3COOH) etc.  I believe
the Harmony et. al. paper you refer to discusses this; see also Schwendeman
in "Critical Evaluation of Chemical and Physical Structural Data", D. Lide and
M.A.Paul, Eds, Nat. Acad. Sci. 1974.  Even today, with much more sophisti-
cated experimental methods, MWers still run into these problems; for a
typical current example (hopefully intelligible to the non-spectroscopist)
see Oh et. al., J. Molec. Spec 153, 497-510 (1992).
 
  Hope this helps.
 
  - Kurt Hillig
    Department of Chemistry
    University of Michigan

-------------------------------------------------

From: Paul Schleyer <pvrs@organik.uni-erlangen.de
Message-Id: <9208100749.AA08115@derioc1.organik.uni-erlangen.de
Subject: Re: harmonic frequences and geometries
To: jkl@ccl.net
Date: Mon, 10 Aug 92 9:49:12 METDST
Organization: Institut fuer Organische Chemie, Universitaet Erlangen-Nuernberg
Postal-Address: Henkestrasse 42, D-8520 Erlangen, Bundesrepublik Deutschland
Phone: +49/9131/852536
Fax:   +49/9131/859132
 
Dear Dr. Labanowski,
We have run all of these at MP2/6-31G* opt at least, and freqs at HF at
least (see Angew. Chem,  Int. Ed., 1992, 31, 314). Please contact Dr. Nico
van Eikema Hommes to arrange transfer of the archive entries.
                                   Paul Schleyer


From jkl@ccl.net Fri Aug 14 04:59:07 1992
Date: Fri, 14 Aug 1992 04:58:56 -0400
From: jkl@ccl.net
To: chemistry@ccl.net
Subject: Experimental geometries to Z-matrix
Status: RO

Dear Netters,
I enclose 2 short programs which I found useful in converting
experimental geometries to Z-matrix. They relate to my previous posting.
You  will have to draw a picture to follow my variable names. Cut them and use
them if you need them, or change them back to C if you did not buy the
overpriced Fortran Compiler for your workstation (or use a CRAY, it always has
FORTRAN, -:)   )
The two short programs are followed by the example.

I will put them in Comp.Chem.List archives as methyl.f and amino.f

============= PROGRAM METHYL ==============
C   Jan Labanowski, Aug 13, 1992 
C   This "program" calculates geometrical parameters of the methyl group rotor
C   suitable for constructing Z-matrix
C   The experimental data from microwave spectroscopy for CH3--something
C   are frequently given as a C--H bond lengths and H--C--H angle for
C   an equilateral methyl piramid (idealized), and the deviation of the
C   the C--something bond from the rotation axis of the CH3 (so called
C   methyl group tilt). These data have to be converted to other parameters
C   to be used in construction of the Z-matrix for the molecule.
C   
C   Input: 
C   d = C--H bond length and  theta = angle H--C--H
C
C   Output:
C   a = distance H....H (the side of the equilateral triangle formed by 3 H's)
C   h = the height of the equilateral triangle formed by 3 H atoms
C   v = height of the isosceles H--C--H
C   alpha = angle between the C--H bond and the height of the CH3 pyramid
C   Hp = the height of the pyramid formed by CH3
C   beta = angle between height of the H--C--H isosceles (v) and the
C          height of pyramid (Hp)
C   Sorry for FORTRAN ugliness, but it is a translation of the C original

       PROGRAM METHYL
       DOUBLE PRECISION d, theta, alpha, h, Hp, a, v, deg, beta

       WRITE(*,*)
     1 ' Enter C--H bond length and H--C--H angle (in deg):'
       READ(*,*)d,theta
       WRITE(*,*)

       deg = 3.1415926536D0/180.0D0
       a = 2.0D0*d*dsin(0.5D0*theta*deg)
       v = d*dcos(0.5D0*theta*deg)
       h = 0.5D0*a*dsqrt(3.0D0)
       Hp = dsqrt(d*d - a*a/3.0D0)
       alpha = dacos(Hp/d)/deg
       beta = dacos(Hp/v)/deg

100    FORMAT(1X,A,F10.5)
       WRITE(*,100) 'C--H bond length = ', d
       WRITE(*,100) 'H--C--H angle = ', theta
       WRITE(*,100) 'Height of the H--C--H isosceles =', v
       WRITE(*,100) 'H....H distance = ', a
       WRITE(*,100) 'Height of pyramid base (h)= ', h
       h = 2.0D0*h/3.0D0
       WRITE(*,100) '2/3*h = ',h
       WRITE(*,100) 'Angle between C--H bond and pyramid height = ',
     1              alpha
       WRITE(*,100) 'Pyramid height = ', Hp
       WRITE(*,100) 'Angle between wall height and pyramid height =',
     1              beta

       STOP
       END

================= end of methyl.f ============

=================beginning of amino.f =========
C   Jan Labanowski, Aug 13, 1992 
C   This "program" calculates geometrical parameters of the amino group
C   suitable for constructing Z-matrix
C   The experimental data from microwave spectroscopy for something-C-NH2
C   are frequently given as a N--H bond lenth, C--N--H angle and H--N--H
C   angle. Depending where you start, you need some dummy atoms to build
C   the molecule. This programs gives you a few parameters you might use.
C   
C   Input: 
C   d = N--H bond length, thCNH angle C--N--H, thHNH angle H--N--H
C
C   Output:
C   a = distance H....H (the base of the H--N--H isosceles)
C   v = the height of the H--N--H isosceles (i.e., v is the bisector of
C       the H--N--H angle). It starts at C and ends at point Y. Point Y
C       is located half way between H atoms.
C   l = distance N--X (X is the projection of Y on the line passing through
C        C--N). l is a projection of v on the C--N line.
C   h = is the distance from Y to X. (h and l are perpendicular,
C       h is a bisector of the H--X--H angle).
C   b = H--X distance, i.e. distance of the point half way between H atoms
C       and C--N line
C   alpha = C--N--Y angle (angle between C--N bond and v).
C   beta = half of H--X--H angle, i.e. half of the dihedral angle between
C          two CNH planes, i.e., H--X--Y angle.

       PROGRAM AMINO
       DOUBLE PRECISION d, thCNH, thHNH, alpha, h, l, a, v, deg, beta

       WRITE(*,*)
     1 ' Enter N--H bond length, C--N--H angle, H--N--H angle (in deg):'
       READ(*,*)d,thCNH,thHNH
       WRITE(*,*)

       deg = 3.1415926536D0/180.0D0
       a = 2.0D0*d*dsin(0.5D0*thHNH*deg)
C       v = d*dcos(0.5D0*thHNH*deg)
       v = dsqrt(d*d - a*a/4.0D0)
       b = d*dsin((180.0D0-thCNH)*deg)
       h = dsqrt(b*b - a*a/4.0D0)
       l = dsqrt(v*v - h*h)
       alpha = 180.0D0 - dasin(h/v)/deg 
       beta = acos(h/b)/deg

100    FORMAT(1X,A,F10.5)
       WRITE(*,100) 'N--H bond length = ', d
       WRITE(*,100) 'C--N--H angle = ', thCNH
       WRITE(*,100) 'H--N--H angle = ', thHNH
       WRITE(*,100) 'Height of the H--N--H isosceles =', v
       WRITE(*,100) 'H...H distance = ', a
       WRITE(*,100) 
     1 'Projection of H--N--H bisector on the C--N line = ', l
       WRITE(*,100)
     1 'Distance between H...H midpoint and C--N line = ', h
       WRITE(*,100)
     1 'Angle between C--N bond and bisector of H--N--H = ', alpha
       WRITE(*,100)
     1 'Half of dihedral angle between C--N--H planes = ',beta
       WRITE(*,100)
     1 'Distance between H atom and C--N line = ', b

       STOP
       END

====================== end of amino.f =========

Now I ran them for experimental data for CH3NH2 from Landolt-Boernstein,
Group II, Vol. 7, Neue Serie. They were:

dNH=1.0096 dCN=1.4714 dCH=1.0987
aHCN=108.0  aHCN=110.3  aHNH=107.1
Methyl group tilt was 2.9

The results were of methyl were:
---------------------
 Enter C--H bond length and H--C--H angle (in deg):
1.0987 108.0

 C--H bond length =    1.09870
 H--C--H angle =  108.00000
 Height of the H--C--H isosceles =   0.64580
 H....H distance =    1.77773
 Height of pyramid base (h)=    1.53956
 2/3*h =    1.02638
 Angle between C--H bond and pyramid height =   69.09484
 Pyramid height =    0.39204
 Angle between wall height and pyramid height =  52.62263


Results of amino were:
----------------
 Enter N--H bond length, C--N--H angle, H--N--H angle (in deg):
1.0096  110.3  107.1

 N--H bond length =    1.00960
 C--N--H angle =  110.30000
 H--N--H angle =  107.10000
 Height of the H--N--H isosceles =   0.59982
 H...H distance =    1.62420
 Projection of H--N--H bisector on the C--N line =    0.35027
 Distance between H...H midpoint and C--N line =    0.48693
 Angle between C--N bond and bisector of H--N--H =  125.72869
 Half of dihedral angle between C--N--H planes =   59.05317
 Distance between H atom and C--N line =    0.94689
===============================================================

Based on these, I made a Z-matrix for CH3NH2 for G9X. It is not meant to
be used for geometry optimization. I needed it to measure angles and
such. You could probably make a better Z-matrix for CH3NH2

----------
%chk=something
# HF/STO-3G

Methylamine Geometry from Landolt-Bornstein

0 1
X
C 1  dCX
H 2  dCH 1   aHCX
H 2  dCH 1   aHCX 3  t120
H 2  dCH 1   aHCX 4  t120
X 2  dCV 1   aVCX 3  t180
N 2  dCN 1   aNCH 3  t180
X 7  dNY 2   aCNY 3  t0
H 7  dNH 2   aCNH 8  tYXH
H 7  dNH 2   aCNH 8  tmYXH

dCX=0.39204
dCH=1.09870
dCN=1.4714
dCV=0.64580
dNH=1.00960
dNY=0.59982
aHCX=69.09484
aVCX=52.62263
aNCH=177.1
aCNH=110.3
aCNY=125.72869
t120=120.0
t180=180.0
t0=0.0
tYXH=59.05317
tmYXH=-59.05317

===================

I converted it to cartesians using xmol program which was announced on the
list on 92/06/03 (it is a really nice piece of software, use it, when it
is still available...).

10
Methylamine Geometry from Landolt-Bornstein
        X       0.000000        0.000000        0.000000    
        C       0.392040        0.000000        0.000000    
        H      -0.000000        1.026375        0.000000    
        H      -0.000000       -0.513188        0.888867    
        H      -0.000000       -0.513188       -0.888867   
        X      -0.000001       -0.513188       -0.000000   
        N       1.861556       -0.074442       -0.000000   
        X       2.236006        0.394142       -0.000000   
        H       2.236009        0.394145        0.812098    
        H       2.236009        0.394145       -0.812098

Sorry for the long message, but if someone have sent me this a week ago,
I would be younger...

Jan Labanowski
Ohio Supercomputer Center
jkl@ccl.net



From chemistry-request@ccl.net Fri Aug 14 09:13:55 1992
Date: Fri, 14 Aug 92 06:44:26 -0400
From: gt3791a@prism.gatech.edu (gt3791a Johnson, Mark R.)
To: chemistry@ccl.net, spollack%ester.mse.uc.EDU@OHSTVMA.ACS.OHIO-STATE.EDU
Subject: Re:  Personal Computers, Consulting and Taxes.
Status: R

I am no expert, for sure, when it comes to taxes.  However, I am pretty sure
that if you plan to write off a computer for business purposes, there is one
requirement that must be met:  The computer cannot ever be used for non-business
purposes.  That means if you use it for 5 minutes one year to play a game
or whatever, no write off. :)


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From chemistry-request@ccl.net Fri Aug 14 10:09:47 1992
From: schuetz@iacrs2.unibe.ch (Martin Schuetz)
Subject: Re: dipole moments
To: CHEMISTRY@ccl.net
Date: Fri, 14 Aug 92 13:07:29 NFT
Status: R

> 
> Hi, experts:
> 
> 	When I did some ab initio CISD calculations of the potential 
> energy surfaces of some triatomic molecules by Gaussian88, I found that 
> the energies are done by CISD but the dipole moments at the geometries
> are only calculated at the SCF level. I could not find a suitable 
> command on the Gaussian menu to calculate the dipole moments at the 
> CISD level. Does anybody know how to do it? 
> 

setting 
Density=Current
should do the job

-- 
Martin Schuetz                              Phone: +41 31 65 42 40
Institute for Physical Chemistry            FAX:   +41 31 65 44 99
University of Berne
Switzerland                                 schuetz@iacrs2.unibe.ch

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From chemistry-request@ccl.net Fri Aug 14 11:16:26 1992
Date:     Fri, 14 Aug 92 14:01:17 CET
From: <FUHLERR@ze8.rz.uni-duesseldorf.de>
To: <chemistry@ccl.net>
Subject:  NMR simulation programs 
Status: R

DEAR NETTERS, 

Recently there was a discussion on NMR simulation programs. 
We can give you some information on such programs developed in our group.
The following poster-abstract (poster presented at the XII. International
Conference on Phosphorus Chemistry in Toulouse/France 6.-10. July 1992))
introduces the results of our recent works.

************ Begin Poster-Abstract ************************************

NMR Simulation and Iteration Tools for Personal Computers
Applications in Organo Phosphorus Chemistry


G. Haegele, S. Goudetsidis, H.W. Hoeffken, T. Lenzen, R. Spiske and
U. Weber


Institute of Inorganic Chemistry and Structural Chemistry,
Heinrich-Heine-University Duesseldorf, Universitaetsstrasse 1,
W-4000 Duesseldorf, Germany


Structural analysis of organo phosphorous compounds in the liquid
and solution state is widely based on NMR spectroscopic methods
using nuclei 31P, 1H, 13C, in suitable cases further spin active
elements like 19F and others. Since modern PCs are fast enough for
simulations or iterations of NMR-spectra novel programs with con-
venient SAA user interfaces and graphical output facilities were
developed. We wish to supply laboratories in research and practi-
cal applications with the following novel tools:


DSYM-PC : can be used for simulations of systems up to 8 Spins
with I=1/2. The programm supports chemical equivalence and both
isotropic and anisotropic media. DCYM-PC : additionally supports
magnetic equivalence and nuclei with I >1/2. NMR-FILM : is a fast
simulator for interactive use producing sequences of spectra vary-
ing up to 6 parameters in film-fashion. Useful and illustrative
tool, in particular when iterations are difficult. NMDR : is a
simulator for 1D-double resonance spectra, helps to plan experi-
mental work prior to spectrometer sessions and to understand the
results hereafter. LAO: is a convenient iterator user interface to
support the work with LAOCOON 5 by simplified data input and line
assignement. Programs mentioned above represent parts of our stra-
tegy to implement towards the DAISY program package to PCs. DAISY,
previously designed for main frame computers allows for an almost
automatical iteration even in difficult spectral situations.

******** End Poster-abstract *************************************


For further information on these programs please contact the 
following E-Mail-Adresses :

- AC1@ze8.rz.uni-duesseldorf.de
- DAISY@clio.rz.uni-duesseldorf.de




A NMR program package working with BRUKER 's UXNMR software 
containing iterators (the "DAISY"-Package) is available for
X32 work stations.

Simulators working with WIN-NMR will be available soon.

For further information on these programs please contact BRUKER.


Rainer Fuhler
Robert Spiske.

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From chemistry-request@ccl.net Fri Aug 14 12:01:16 1992
Date: 	Fri, 14 Aug 1992 06:09:26 PDT
From: hopper.XRCC@xerox.com
Subject: Formation of fractal aggregates
To: chemistry@ccl.net
Status: R


Has anyone out there made a computational exploration of the formation of
clusters of patricles of fractal dimension formed by the controlled aggregation
of a stable colloidal system.  I am interested in modelling both the
coagulation kinetics and the structures formed in these systems.

Are any of the of the molecular modelling packages capable of being extended to
include van der Waals attraction, electrostatic repulsion and the "hydrophobic"
force of attraction seen in some surface force measurements?

Mike Hopper
Scale Up Engineering Laboratory
Xerox Research Centre of Canada

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From chemistry-request@ccl.net Fri Aug 14 13:43:43 1992
Date: 14 Aug 92   10:12 LCL
From: PA13808%UTKVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU
To: CHEMISTRY@ccl.net
Subject: BITNET mail follows
Status: R

 G88 DIPLE MOMENTS THE PRAGMETIC VIEW OF A NOVICE
 The facetious answer is to get a G90 or G92 . A more pract possibility i
is to exm the ARchiv output. This gives the dipole moment in atomic units
and if it is different from the SCF value it represents the correlated
value. The same goes for other properties to. Not also the principal
axes could be different and you may have to transform if there are
off diag elements. Maybe an expert knows other ways. JEB(pa13808 at
UTKVM1)

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From chemistry-request@ccl.net Fri Aug 14 16:34:56 1992
Date: Fri, 14 Aug 92 09:44:43 PDT
From: d3f012@gator.pnl.gov
Subject: Survey
To: chemistry@ccl.net
Status: R



I would like to make an informal survey to determine the most popular 
platforms today and how chemists are using their computational resources.
  
I have no ulterior motives, other than perhaps, how to best target
building an Argus user interface to make the program easier to use.

I GUARANTEE ANONYMITY!  I will tally the responses and erase the
respondees' email messages.

I'll summarize the numerical results to the bulletin board.

I think everyone would benefit from this information.

I encourage you all to respond.  It will only take a few seconds
of your time.

Respond directly to me.  Use the single word "Survey" in the subject 
line of your email response.

This is a non-commercial survey!

Thanks, in advance, you for your time.


Mark Thompson
Pacific Northwest Laboratory


respond using:  d3f012@pnlg.pnl.gov



*****************************************************************
Please answer the following:

1.  For your day-to-day work (word processing, reports etc), do you 
    routinely use:

     A.   Macintosh
     B.   PC compatible
     C.   Unix workstation
     



2.  Do you run most of your computations on:

     A.   Macintosh.
     B.   PC compatible.
     C.   Unix workstation.
     D.   other (ie. supercomputer, large department computer).





3.  Are you a:
 
     A.   Computational Chemist (ie. write and/or maintain your 
          own codes).

     B.   Experimental Chemist using computational tools.

     C.   Both A & B.

     D.   None of the above.



4.  Would you rather have a chemistry user interface on:
    (note: assume the user interface has the ability to
     launch jobs on remote workstations, mainframe, etc).

     A.   Macintosh.
     B.   PC compatible.
     C.   Unix workstation.
     D.   other.



5.  Do you think the desktop platform of the future will be:

     A.   Macintosh.
     B.   PC.
     C.   Unix workstation.
     D.   other.

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From chemistry-request@ccl.net Fri Aug 14 19:02:42 1992
Date: Fri, 14 Aug 92 15:14:55 -0500
From: mcintosh@ccwf.cc.utexas.edu (aubrey mcintosh)
To: CHEMISTRY@ccl.net
Subject: Re: Chemistry related mailinglists
Status: R

 From: Andy Jacobson <afj@anes.ucla.edu>
> NOTE: The lists that have a '-l' in their name are probably Listserv
> mailinglists. In this case, send mail to listserv@domain, containing
> the sole line:
> sub listname-l your name

 From LISTSERV@UMDD.UMD.EDU Fri Aug 14 15:00:15 1992
> > sub ics-l  mcintosh@ccwf.utexas.edu
> You must specify your FULL name, for example: SUB ICS-L John A. Doe.


>From LISTSERV@UMDD.UMD.EDU Fri Aug 14 15:06:38 1992
> > SUB ICS-L Aubrey McIntosh
> You have been added to list ICS-L.


>From LISTSERV@UMDD.UMD.EDU Fri Aug 14 15:06:30 1992
>   Your subscription to list ICS-L (International Chemometrics Society) has been
> accepted.
> ...extensive administrivia  followed...

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From chemistry-request@ccl.net Fri Aug 14 19:30:56 1992
Date: Fri, 14 Aug 92 13:31:44 -0700
From: rsjuds@snll-arpagw.llnl.gov (judson richard s)
To: chemistry@ccl.net
Subject: generic internal-to-cartesian program in source
Status: R

 Netters,

 Is there a code available that does generic internal-to-cartesian
 conversions given a list of connectivities. All the commercial
 packages have this buried in them, but I need source for a code I'm
 building.


 -----------------------------------------------
| Richard Judson				|
| Center for Computational Engineering		|
| Sandia National Laboratories			|
| Livermore, CA 94551-0969			|
| (510)294-1438					|
| email: rsjuds@sandia.llnl.gov			|
|						|
 -----------------------------------------------

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From chemistry-request@ccl.net Fri Aug 14 20:48:39 1992
Date: Fri, 14 Aug 92 18:39:35 -0400
From: dchin%emperor@harvard.harvard.edu (Donovan Chin)
To: chemistry@ccl.net
Subject: PSU
Status: R



Someone from Penn State U. e-mailed me  msg about 
obtaining charmm.  I have a list of people at
PSU that already have charmm/quanta/xplor ..
that you may be intersted in contacting first..

Please mail me back your address (i have lost it) and i will send the 
names to you..

Otherwise, contact Steve Herbert at Polygen/MSI (617-890 2888)
about obtaining CHARMm at an academic price.



=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-=
 Donovan Chin Ph.d                  Phone: 617.496.6820             
                                    Fax:   617.495.9857              
 Harvard University                 e-mail dchin@emperor.harvard.edu
 Department of Chemistry 					      	
 12 Oxford St.							      
 Cambridge, MA 02138, USA          			              
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-=


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From chemistry-request@ccl.net Fri Aug 14 23:41:58 1992
Date: Fri, 14 Aug 92 20:28:49 -0400
From: jle@world.std.com (Joe M Leonard)
To: chemistry@ccl.net
Subject: Re: Semi-empirical codes
Status: R

1) Has anybody conducted a study regarding the ability of MNDO/AM1/PM3
to predict dipole moments well?  This might identify atoms/molecules
that are notoriously bad (such as -NO2), or suggest atoms that might
be reparameterized (Rzepa with N/AM1, P with others, etc.).  Is
anybody aware of in-house parameter changes that improve things?

2) Is there any desire to refit AM1 or PM3 on an atom-by-atom
basis?  I realize that this would be a lot of work, but if there are
"known" problems...  When d-orbitals enter into the semi-emp universe,
this would be a good time to retackle the params, especially since the
horsepower of machines has staggeringly improved since most of the
initial work.

Comments are welcome, especially if "famous" code authors are watching
the net...

Joe Leonard
jle@world.std.com

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