From chemistry-request@server.ccl.net Sun Apr  6 23:14:57 2003
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Date: Sun, 6 Apr 2003 23:14:57 -0400 (EDT)
From: Jan Labanowski <jkl@ccl.net>
To: chemistry@ccl.net
Subject: 03.06.27 2nd Conf on MODELING OF PROTEIN INTERACTIONS IN GENOMES
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---------- Forwarded message ----------
Date: Sun, 06 Apr 2003 12:02:54 -0400
From: Ilya Vakser <vakser@ams.stonybrook.edu>
To: jkl@ccl.net
Subject: 2nd Conference on MODELING OF PROTEIN INTERACTIONS IN GENOMES

Hi,
We would like to post the conference announcement (see below) on your
web site, as well as distribute it to the CCL subscribers.
Thank you!
Ilya Vakser

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

2nd Conference on MODELING OF PROTEIN INTERACTIONS IN GENOMES
June 27-30, 2003, Stony Brook, NY 

*** CALL FOR PAPERS ***

The conference focuses on computational procedures for reconstruction
and study of the network of connections between proteins in genomes.

The sponsors are: National Science Foundation and State University of
New York at Stony Brook.

The conference is organized by Ilya Vakser (SUNY Stony Brook) and Sandor
Vajda (Boston University).

PROGRAM topics:

PROTEIN-PROTEIN DOCKING
(structure prediction and binding simulation)
ENERGETICS AND PROTEIN STRUCTURE-FUNCTION RELATIONSHIPS
(energy landscapes, stability of complexes, functional assignment of
protein structures, binding site prediction)
MACROMOLECULAR ASSEMBLIES AND MEMBRANE PROTEINS
IDENTIFICATION OF INTERACTIONS AND PATHWAYS
DISCUSSION: New directions at CAPRI and further developments

Tentative (incomplete) list of speakers:

Ruben Abagyan, Scripps Institute
David Baker, University of Washington
Carlos Camacho, Boston University
Adam Godzik, Burnham Institute 
Barry Honig, Columbia University 
Joel Janin, Centre National de la Recherche Scientifique 
Robert Jernigan, Iowa State University
Olivier Lichtarge, Baylor College of Medicine
Garland Marshall, Washington University
Sergei Maslov, Brookhaven National Laboratory
Andrew McCammon, University of California San Diego 
John Moult, CARB, University of Maryland
Ruth Nussinov, National Cancer Institute 
Arthur Olson, Scripps Institute 
Jeffrey Skolnick, University at Buffalo 
Michael Sternberg, Imperial College London
Lynn Ten Eyck, San Diego Supercomputer Center
Andrei Tovchigrechko, SUNY Stony Brook
Harel Weinstein, Weill Medical College of Cornell University
Zhiping Weng, Boston University
Shoshana Wodak, University Libre de Bruxelles 
Peter Wolynes, University of California San Diego
Willy Wriggers, University of Texas Health Science Center

(additional speakers will be selected based on participants
applications) 

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

PARTICIPATION

The number of participants is limited to 100. In selecting participants,
the preference will be given to those who would have a presentation on
the subject of the conference. If you would like to attend the
conference, please submit a request as soon as possible, by e-mail only,
to Ilya Vakser (vakser@ams.stonybrook.edu) or Sandor Vajda
(vajda@enga.bu.edu). Include a brief (a few sentences) description of
your research, your full affiliation, position (faculty, postdoc,
student, etc.), address (email and regular), and the day-time phone
number. If you would like to give a talk or present a poster, please
include a half-page abstract. We will start contacting prospective
participants after April 27 to let them know whether their application
is accepted. If your application is accepted, we will communicate with
you regarding the details of registration, accommodation, and travel.  

The early registration fee for the participants of the conference will
be $250 ($150 for postdocs and students). Limited funds are available to
support the participation of postdocs and students. The postdocs and
students, who wish to be considered for the financial assistance, should
indicate this in their application. The assistance will be provided in
the form of reimbursement of travel expenses, after the conference.

The details of the conference will be posted at the conference web site,
http://reco3.ams.stonybrook.edu/conference2003 , which will be regularly
updated.



From chemistry-request@server.ccl.net Mon Apr  7 11:49:37 2003
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 07 Apr 2003 11:49:37 -0400 (EDT)
Date: Mon, 07 Apr 2003 11:49:37 -0400 (EDT)
From: srhughes@vax2.concordia.ca
Subject: Crystal field programs
To: CCL <chemistry@ccl.net>
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Hello all,

Is anyone aware of any programs capable of predicting the electronic
spectra of lanthanide ions?  Specifically, I am interested in inputing the
coordinates of the interacting ligands, in addition to crystal field
parameters.  Other suggestions are welcome and I will summarize if there
are any requests to do so.

Thank you in advance,

Sean Hughes
Centre for Research in Molecular Modeling (CERMM)
Dept. Chemistry and Biochemistry
Concordia University
1455 de Maisonneuve Blvd. West
Montreal, Quebec
Canada
H3G 1M8
Tel: (514)-848-4260
Fax: (514)-848-2868


From chemistry-request@server.ccl.net Mon Apr  7 14:25:11 2003
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Date: Mon, 7 Apr 2003 11:25:06 -0700 (PDT)
From: chandran karunakaran <ckaru2000@yahoo.com>
Subject: Force field parameters for Metal active site
To: CHEMISTRY@server.ccl.net
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Dear Professor,

  I am working as postdoc in Biophysics
department, Medical college of wisconsin.

  I am doing molecular dynamics study on
some metalloproteins especially Cu(II)and
Zn(II) and their mutants.
I need force field parameters for them. Would
you kinldy provide me the information for the
same. With thanks 

Sincerely yours
Dr.C.Karunakaran


__________________________________________________
Do you Yahoo!?
Yahoo! Tax Center - File online, calculators, forms, and more
http://tax.yahoo.com


From chemistry-request@server.ccl.net Mon Apr  7 15:41:48 2003
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Date: Mon, 07 Apr 2003 15:41:39 -0400
From: "Singh, Suresh" <suresh_singh@merck.com>
Subject: Call for papers -Novel database and knowledge mining
 techniques, 226th ACS National Meeting in New York, Sept. 7-11, 2003;
 deadline May 12	th, 2003
To: "'chemistry@ccl.net'" <chemistry@ccl.net>
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Dear Colleagues,
This is a call for papers for the symposium on Novel database and knowledge
mining techniques at the Fall ACS national meeting to beheld in New York,
Sept. 7-11, 2003.  The idea of the symposium is to bring together scientists
> from diverse backgrounds to discuss novel techniques developed to mine
chemical, informational, and knowledge databases. This session is sponsored
by the following divisions:

Chemical Information Division (CINF) and 
Division of Medicinal Chemistry (MEDI) 

All are invited to participate and submit abstracts for this session. Please
use the OASYS to submit your abstract. You can access the CINF symposia at
OASYS via http://oasys.acs.org/acs/226nm/cinf/papers/index.cgi 
The deadline for submitting abstracts is May 12th, 2003. 

Suresh B. Singh
126 E. Lincoln Avenue
Merck Research Laboratories
Rahway, NJ 07065
suresh_singh@merck.com
Voice: 732-594-4954
Fax:   732-594-4224



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From chemistry-request@server.ccl.net Mon Apr  7 12:25:47 2003
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From: "Duc Nguyen" <anhduc@umich.edu>
To: <chemistry@ccl.net>
Subject: Activation energy
Date: Mon, 7 Apr 2003 12:25:24 -0400
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Hi all,

Normally, how would you estimate the intrinsic Arrhenius activation energy
of a reaction pathway. Would you use:

1/ the potential energy of the transition state

2/ the difference in potential energy between the transition state and the
reactants: (classical energy barrier)

3/ the difference in zero-point energy between the transition state and the
reactants: (quantum energy barrier)

4/ the difference in heat of formation between the transition state and the
reactants

Laidler (Chemical Kinetics, 1987) showed the differents between the last 3
and derived an equation to calculate the instrinsic Arrhenius activation
energy from the difference in heat of formation between the transition state
and the reactants as: Ea = deltaHf_transitionstate - deltaHf_reactants + RT
(for reaction in solution and unimolecular gas phase reactions).

How does MOPAC or other quantum mechanisc package calculate the potential
energy and zero-point energy of a compound? How normally are they different?
Does it vary from compounds to compounds?

Thank you very much in advance,
Regards,
Duc



From chemistry-request@server.ccl.net Mon Apr  7 15:25:34 2003
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From: "William Wei" <william.wei@utoronto.ca>
To: "Amber List" <amber@heimdal.compchem.ucsf.edu>,
   "CCLers" <CHEMISTRY@ccl.net>
Subject: a-Helix direction?
Date: Mon, 7 Apr 2003 15:26:40 -0500
Message-ID: <MDEIKEJBFAGCDMAAIPIBOEAECDAA.william.wei@utoronto.ca>
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Hi Folks,

I have a problem to present the directions of some a-Helix in protein. Does
anyone know how is the direction defined? Or any free software to use? I
have sybyl and amber 7.0, is this available in these two software? Thanks a
lot. If I can get rich information, I will give a summary.

Have a good day,

William

-------------------------
William Wei
Faculty of Pharmacy
19 Russell Street
Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william@phm.utoronto.ca
       william.wei@utoronto.ca




From chemistry-request@server.ccl.net Mon Apr  7 10:40:10 2003
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From: "sergey i. kotelevskii" <kotelevskiy@univer.kharkov.ua>
To: "'CCL community'" <chemistry@ccl.net>
Subject: FW: Lithium basis sets for DFT
Date: Mon, 7 Apr 2003 17:39:58 +0200
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----------
From: 	sergey i. kotelevskii
Sent: 	Monday, April 07, 2003 12:33 PM
To: 	'CCL community'
Subject: 	FW: Lithium basis sets for DFT



----------
From: 	sergey i. kotelevskii
Sent: 	Monday, April 07, 2003 12:32 PM
To: 	'Laurence Cuffe'
Subject: 	RE: Lithium basis sets for DFT

Dear Laurence,

It'd be good to know more about the sort of inconsistency you've been =
getting. Some time ago I encountered similar troubles with Li-bearing =
molecules. In particular, essential differences in charge distribution =
occur in B3LYP when going from 6-311++G** (=3D6-311++G(d,p) to =
6-311++G(2d,2p) basis. If I understand correctly, there are no =
high-level correlation methods competable with DFT in treating large =
molecules of ca. 15 heavy atoms. As for the basis sets... I'd recommend =
trying cc-pVDZ and/or cc-pVTZ for you correlated calculations, although =
I am not sure about their consistency with DFT. Please find attached a =
piece of cc-pVNZ for Li (still unpublished) from the D. Feller's =
database at EMSL and the last update due to D. Woon, T. Dunning and K. =
Peterson. For further information (e.g. cc-pVDZ) look at: =
http://www.emsl.pnl.gov:2080/forms/basisform.html.

	Best regards,

	Serghey

=20


----------
From: 	Laurence Cuffe
Sent: 	Sunday, April 06, 2003 1:46 PM
To: 	chemistry@ccl.net
Subject: 	CCL:Lithium basis sets for DFT

Dear All
I have been getting inconsistent results for lithium complexes
the 6-31+g* or 6-311++G** basis sets and either b3lyp or Handys
BHandHLYP functionals in G98.  The other atoms in my molecules=20
are C, O, N, and H.  Can anyone recommend any other=20
computational methods or basis sets worth trying for systems=20
containing up to 15 heavy atoms and 20 hydrogens
All the best
Laurence Cuffe.






*************************************************************************=
***************
Serghey I. Kotelevskii,
Department of Theoretical Chemistry and Astrochemistry,
Research Institute for Chemistry,
Kharkiv VNKarazin National University,
Kharkiv, Ukraine
E-mail: kotelevskiy@univer.kharkov.ua





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<html><head><STYLE  TYPE=3D'text/css'>BODY { color: black;font-size: =
16px;font-family: courier };H1 { color: blue;font-size: =
20px;font-weight: bolder;font-family: Times };</STYLE><script>
function showMetaData() {
var meta_data_ret =3D "<html><head><title>Meta Data</title><STYLE  =
TYPE=3D'text/css'>BODY { color: black;font-size: 16px;font-family: =
courier };H1 { color: blue;font-size: 20px;font-weight: =
bolder;font-family: Times };</STYLE></head><body =
bgcolor=3Dlightgrey><center><h1>EMSL Basis Set Library<br>Generated Thu =
Mar 20 04:33:42 PST 2003</h1></center><font =
color=3Dred></font><pre><br>Basis Set Library Information on: cc-pVTZ    =
                <br><br>   Correlation Consistent Polarized Valence =
Triple Zeta (cc-pVTZ) Basis        <br>   =
--------------------------------------------------------------------     =
   <br>Elements      Contraction                       References        =
             <br>H      : (5s,2p,1d)      -> [3s,2p,1d]      T.H. =
Dunning, Jr. J. Chem. Phys.   <br>                                       =
     90, 1007 (1989).                   <br>He     : (6s,2p,1d)      -> =
[3s,2p,1d]      D.E. Woon and T.H. Dunning, Jr.,   <br>                  =
                          J. Chem. Phys. 100, 2975 (1994).   <br>Li - =
Ne: (10s,5p,2d,1f)  -> [4s,3p,2d,1f]   T.H. Dunning, Jr. J. Chem. Phys.  =
 <br>                                            90, 1007 (1989).        =
           <br>NA     : (16s,10p,2d,1f) -> [5s,4p,2d,1f]   D. Woon and =
T.H. Dunning, Jr.      <br>Mg     : (15s,10p,2d,1f) -> [5s,4p,2d,1f]   =
(to be published)                  <br>Al - Ar: (15s,9p,2d,1f)  -> =
[5s,4p,2d,1f]   D.E. Woon and T.H. Dunning, Jr.,   <br>                  =
                          J. Chem. Phys. 98, 1358 (1993).    <br>Ca     =
: (20s,14p,6d,1f) -> [6s,5p,3d,1f]   J. Koput and K.A. Peterson, J.     =
<br>                                            Phys. Chem. A, 106, 9595 =
(2002)    <br>Ga - Kr: (20s,13p,9d,1f) -> [6s,5p,3d,1f]   A.K. Wilson, =
D.E. Woon, K.A.       <br>                                            =
Peterson, T.H. Dunning, Jr.,       <br>                                  =
          J. Chem. Phys., 110, 7667 (1999)   <br>**                      =
                                                       <br>The basic =
idea behind the correlation consistent basis sets is that functions  =
<br>which contribute approximately the same amount of correlation energy =
should    <br>be grouped together when considering what mixture of =
s,p,d,.. etc basis        <br>functions to use.  For hydrogen the =
polarization exponents were determined by  <br>optimizing them at the =
SD-CI level for molecular hydrogen in its ground        <br>state.  The =
(s,p) exponents for B - Ne were optimized in atomic Hartree-       =
<br>Fock calculations on the ground state.  The polarization exponents =
were        <br>optimized at the SD-CI level.                            =
                      <br>**                                             =
                                <br>Note that the Ga - Kr basis sets are =
intended for use with a 14 orbital        <br>frozen core, i.e. =
(1s,2s,2px,2py,2pz,3s,3px,3py,3pz,3d(z2),3d(x2-y2),3dxy,     =
<br>3dxz,3dyz) atomic orbitals. This is not the default in Gaussian, =
which         <br>keeps the 3d space active.                             =
                        <br>**                                           =
                                  <br>                      cc-pVTZ =
Atomic Energies                                  <br>                    =
                                ROHF                       <br>   State  =
UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)             =
<br>   -----  ----------  -----------   -----------   ---------          =
          <br>H   2-S    -0.499810    -0.499810    -0.499810     =
-0.50000                    <br>He  1-S    -2.861153    -2.861153    =
-2.861153     -2.86168                    <br>Li  2-S    -7.432702    =
-7.432702    -7.432702     -7.43273                    <br>Be  1-S   =
-14.572873   -14.572873   -14.572873    -14.57302                    =
<br>B   2-P   -24.532068   -24.528147   -24.528098    -24.52906          =
          <br>C   3-P   -37.691569   -37.686708   -37.686662    =
-37.68862                    <br>N   4-S   -54.400686   -54.397359   =
-54.397359    -54.40094                    <br>O   3-P   -74.811757   =
-74.805644   -74.803078    -74.80940                    <br>F   2-P   =
-99.405525   -99.400935   -99.399194    -99.40935                    =
<br>Ne  1-S  -128.531862  -128.531862  -128.531862   -128.54710          =
          <br>Na  2-S  -161.858036  -161.857996  -161.857995   =
-161.85891                    <br>Mg  1-S  -199.613347  -199.613347  =
-199.613347   -199.61463                    <br>Al  2-P  -241.879045  =
-241.875131  -241.875030   -241.87671                    <br>Si  3-P  =
-288.856427  -288.852151  -288.852036   -288.85436                    =
<br>P   4-S  -340.716306  -340.715984  -340.715984   -340.71878          =
          <br>S   3-P  -397.509268  -397.503612  -397.501584   =
-397.50490                    <br>Cl  2-P  -459.485433  -459.479836  =
-459.478249   -459.48207                    <br>Ar  1-S  -526.813134  =
-526.813134  -526.813134   -526.81751                    <br>Ca  1-S  =
-676.757937  -676.757937     NA            NA                         =
<br>Ga  2-P -1923.261888 -1923.258716     NA            NA               =
          <br>Ge  3-P -2075.361073 -2075.357228     NA            NA     =
                    <br>As  4-S -2234.237136      NA          NA         =
   NA                         <br>Se  3-P -2399.872088 -2399.866984     =
NA            NA                         <br>Br  2-P -2572.445085      =
NA          NA            NA                         <br>Kr  1-S =
-2752.052121      NA          NA            NA                         =
<br>**                                                                   =
          <br>          MP2(noneq)   MP2(noneq)   MP4(noneq)  =
QCISD(T)(noneq)                <br>            UHF          UHF          =
UHF           UHF                        <br>   State  No core      =
Froz. core   Froz. core   Froz. core                    <br>   -----  =
----------   ----------   ----------  --------------                 =
<br>H   2-S    -0.499810    -0.499810    -0.499810     -0.499810         =
          <br>He  1-S    NA           -2.861153    NA            NA      =
                    <br>Li  2-S    -7.432702    -7.432702    -7.432702   =
  -7.432702                   <br>Be  1-S   -14.606434   -14.601045   =
-14.614173     NA                          <br>B   2-P   -24.583389   =
-24.576149   -24.594235    -24.598135                   <br>C   3-P   =
-37.767240   -37.758488   -37.778112    -37.780781                   =
<br>N   4-S   -54.506811   -54.496617   -54.513882    -54.514718         =
          <br>O   3-P   -74.965972   -74.954902   -74.973102     NA      =
                    <br>F   2-P   -99.617374   -99.605360   -99.619987   =
 -99.620436                   <br>Ne  1-S  -128.809153  -128.796184  =
-128.803166     NA                          <br>Na  2-S    NA         =
-161.858036  -161.858036     NA                          <br>Mg  1-S    =
NA         -199.636872  -199.645187     NA                          =
<br>Al  2-P  -241.977151  -241.914896  -241.928991     NA                =
          <br>Si  3-P  -288.965962  -288.912503  -288.931389     NA      =
                    <br>P   4-S  -340.838975  -340.799577  -340.820544   =
-340.821015                   <br>S   3-P  -397.658854  -397.625802  =
-397.652118     NA                          <br>Cl  2-P  -459.675714  =
-459.643362  -459.670838     NA                          <br>Ar  1-S  =
-527.050978  -527.019043    NA            NA                          =
<br>Ca  1-S    NA         -676.777913    NA            NA                =
          <br>Ga  2-P    NA        -1923.364660    NA            NA      =
                    <br>Ge  3-P    NA        -2075.480665    NA          =
  NA                          <br>As  4-S    NA        -2234.3741451   =
NA            NA                          <br>Se  3-P    NA        =
-2400.033436    NA            NA                          <br>Br  2-P    =
NA        -2572.639452    NA            NA                          =
<br>Kr  1-S    NA        -2752.285093    NA            NA                =
          <br>**                                                         =
                    <br>          CCSD(noneq) CCSD(T)(noneq    CCSDT     =
                              <br>            UHF          UHF           =
 UHF                                    <br>   State  Froz. core   Froz. =
core    Froz. core                                <br>   -----  =
----------   -----------   ----------                                =
<br>H   2-S    -0.499810    -0.499810    -0.499810                       =
          <br>He  1-S     NA           NA           NA                   =
                    <br>Li  2-S    -7.432702    -7.432702    -7.4327021  =
                              <br>Be  1-S   -14.618427   -14.618427     =
NA                                       <br>B   2-P   -24.596786   =
-24.598101   -24.5985207                                <br>C   3-P   =
-37.778726   -37.780762   -37.7812254                                =
<br>N   4-S   -54.512431   -54.514707   -54.5150275                      =
          <br>O   3-P   -74.971050   -74.973962   -74.9742518            =
                    <br>F   2-P   -99.616770   -99.620361   -99.6205396  =
                              <br>Ne  1-S  -128.798208  -128.802454     =
NA                                       <br>Na  2-S  -161.858036  =
-161.858036     NA                                       <br>Mg  1-S  =
-199.647077  -199.647077     NA                                       =
<br>Al  2-P    NA           NA            NA                             =
          <br>Si  3-P  -288.930676  -288.933123  -288.9338669            =
                    <br>P   4-S  -340.817237  -340.821020  -340.8217855  =
                              <br>S   3-P  -397.648741  -397.653349  =
-397.6541053                                <br>Cl  2-P    NA           =
NA            NA                                       <br>Ca  1-S  =
-676.786666  -676.786666     NA                                       =
<br>Br  2-P -2572.598161 -2572.602627     NA                             =
          <br>**                                                         =
                    <br>            MOLPRO 99 and earlier         MOLPRO =
2000                          <br>          CCSD(noneq) CCSD(T)(noneq  =
CCSD(noneq)  CCSD(T)(noneq) CCSD(T)(noneq)<br>                           =
                                                    <br>            ROHF =
        ROHF          ROHF         ROHF           R/U         <br>   =
State  Froz. core   Froz. core    Froz. core   Froz. core    Froz. core  =
   <br>   -----  ----------   -----------   ----------   -----------   =
-----------    <br>H   2-S    -0.499810    -0.499810    -0.499810    =
-0.499810      -0.499810     <br>He  1-S     NA           NA           =
NA            NA             NA          <br>Li  2-S    -7.432702    =
-7.432702    -7.432702    -7.432702        NA          <br>Be  1-S   =
-14.618427   -14.618427   -14.618427   -14.618427        NA          =
<br>B   2-P   -24.596578   -24.598021   -24.596588   -24.598030        =
NA          <br>C   3-P   -37.778369   -37.780521   -37.778396   =
-37.780548     -37.780665     <br>N   4-S   -54.511959   -54.514303   =
-54.511990   -54.514334     -54.514500     <br>O   3-P   -74.970616   =
-74.973621   -74.970679   -74.973688     -74.973830     <br>F   2-P   =
-99.616531   -99.620176   -99.616568   -99.620216     -99.620301     =
<br>Ne  1-S    NA            NA            NA            NA            =
NA          <br>Na  2-S    NA            NA            NA            NA  =
          NA          <br>Mg  1-S    NA            NA            NA      =
      NA            NA          <br>Al  2-P  -241.929765  -241.931100  =
-241.929777   -241.931113       NA          <br>Si  3-P  -288.930164  =
-288.932819      NA            NA            NA          <br>P   4-S  =
-340.816702  -340.820578  -340.8167047  -340.820582       NA          =
<br>S   3-P  -397.648098  -397.652978  -397.6481401  -397.653022   =
-397.653287     <br>Cl  2-P  -459.665830  -459.671574      NA            =
NA            NA          <br>Br  2-P    NA            NA        =
-2572.597759 -2572.602394       NA          <br>**                       =
                                                      <br>          =
CISD(noneq)  CISD+Q(noneq) Full CI (noneq)                           =
<br>            ROHF         ROHF          ROHF                          =
          <br>   State  Froz. core   Froz. core    Froz. core            =
                    <br>   -----  ----------   -----------   ----------  =
                              <br>H   2-S    -0.499810    -0.499810    =
-0.499810                                 <br>He  1-S     NA           =
NA           NA                                       <br>Li  2-S    =
-7.432701    -7.432702    -7.432702                                 =
<br>Be  1-S     NA           NA           NA                             =
          <br>B   2-P   -24.596499   -24.601628   -24.5984920            =
                    <br>C   3-P   -37.777811   -37.782733   -37.78116931 =
                       Correla<br>tion Consistent Polarized Valence =
Quadruple Zeta (cc-pVQZ) Basis        =
-------<br>--------------------------------------------------------------=
-        Elements<br>        Contraction                        =
References                   H     :<br> (6s,3p,2d,1f)      -> =
[4s,3p,2d,1f]    T.H. Dunning, Jr. J. Chem.             <br>             =
                           Phys. 90, 1007 (1989).          He    :<br> =
(7s,3p,2d,1f)      -> [4s,3p,2d,1f]    D.E. Woon and T.H. Dunning, Jr.   =
     <br>                                                                =
               <br>                                        J. Chem. =
Phys. 100, 2975 (1994)        <br>                                       =
                                Li - Ne:<br> (12s,6p,3d,2f,1g)  -> =
[5s,4p,3d,2f,1g] T.H. Dunning, Jr. J. Chem.             <br>             =
                           Phys. 90, 1007 (1989).         Na     :<br> =
(19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] D. Woon and T.H. Dunning, Jr. =
<br></pre></body></html>";
document.open();
document.writeln(meta_data_ret);
document.close();
}
</script></head><body bgcolor=3Dlightgrey><center><h1>EMSL Basis Set =
Library<br>Generated Thu Mar 20 04:33:42 PST 2003</h1></center>
<font color=3Dred></font><pre>!
BASIS=3D"cc-pVTZ"
 LI  0
 S   9  1.00
       5988.00000         0.133000000E-03
       898.900000         0.102500000E-02
       205.900000         0.527200000E-02
       59.2400000         0.209290000E-01
       19.8700000         0.663400000E-01
       7.40600000         0.165775000   =20
       2.93000000         0.315038000   =20
       1.18900000         0.393523000   =20
      0.479800000         0.190870000   =20
 S   9  1.00
       5988.00000        -0.210000000E-04
       898.900000        -0.161000000E-03
       205.900000        -0.820000000E-03
       59.2400000        -0.332600000E-02
       19.8700000        -0.105190000E-01
       7.40600000        -0.280970000E-01
       2.93000000        -0.559360000E-01
       1.18900000        -0.992370000E-01
      0.479800000        -0.112189000   =20
 S   1  1.00
      0.750900000E-01      1.00000000   =20
 S   1  1.00
      0.283200000E-01      1.00000000   =20
 P   3  1.00
       3.26600000         0.863000000E-02
      0.651100000         0.475380000E-01
      0.169600000         0.209772000   =20
 P   1  1.00
      0.557800000E-01      1.00000000   =20
 P   1  1.00
      0.205000000E-01      1.00000000   =20
 D   1  1.00
      0.187400000          1.00000000   =20
 D   1  1.00
      0.801000000E-01      1.00000000   =20
 F   1  1.00
      0.182900000          1.00000000   =20
 ****
</pre><hr>
<ul>
<li><a name=3D"data" href=3D"javascript:void(0)" =
onClick=3D"showMetaData();return true;">Descriptive Information about =
cc-pVTZ</a>
<li><a name=3D"image" =
href=3D"/images/cce/text_basissets/cc-pVTZ.p2.gif">Graphical =
Representation</a>
<ul>
</body>
</html>

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From chemistry-request@server.ccl.net Mon Apr  7 22:30:18 2003
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Message-ID: <000a01c2fd76$a05fdb00$f7accb82@computer>
From: "Edward N. Brothers" <enb108@psu.edu>
To: <chemistry@ccl.net>
Subject: G98 question about cutoffs.
Date: Mon, 7 Apr 2003 22:29:03 -0400
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Hi!  Two quick questions.

1)  How do you set cutoffs for G98?  In other words, cut off energetic =
contributions that come from centers more than 8 Angstroms away, =
including those in DFT calculations.  In other words, I want a way to =
cutoff integrals AND reset the radii of signifigance for the =
exchange/correlation.

2)  How do you see which portion of the total energy comes from which =
term.  I know that KE and NA are printed out, but does G98 ever split =
apart and print out the exchange and correltion energy of a molecule?

Thanks in advance!
Ed Brothers
Merz Group
Penn State
enb108@psu.edu
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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
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<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT face=3DArial size=3D2>Hi!&nbsp; Two quick =
questions.</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>1)&nbsp; How do you set cutoffs for =
G98?&nbsp; In=20
other words, cut off energetic contributions that come from centers more =
than 8=20
Angstroms away, including those in DFT calculations.&nbsp; In other =
words, I=20
want a way to cutoff integrals AND reset the radii of signifigance for =
the=20
exchange/correlation.</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>2)&nbsp; How do you see which portion =
of the total=20
energy comes from which term.&nbsp; I know that KE and NA are printed =
out, but=20
does G98 ever split apart and print out the exchange and correltion =
energy of a=20
molecule?</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Thanks in advance!</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Ed Brothers</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Merz Group</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Penn State</FONT></DIV>
<DIV><FONT face=3DArial =
size=3D2>enb108@psu.edu</FONT></DIV></BODY></HTML>

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From chemistry-request@server.ccl.net Mon Apr  7 22:40:06 2003
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From: =?ks_c_5601-1987?B?vK2w/L/r?= <cupid@mail.kaist.ac.kr>
To: "CCL" <chemistry@ccl.net>
Subject: CCL: option about fixing coordinate of molecule (gaussian)
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