From owner-chemistry@ccl.net Fri Mar  2 02:33:00 2007
From: "Joaquin Barroso Flores joaco_barroso_._yahoo.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL:G: Wondering about basis sets
Message-Id: <-33714-070302022708-7828-NYAd8w2awG3ZSdlhihae2g{=}server.ccl.net>
X-Original-From: Joaquin Barroso Flores <joaco_barroso-,-yahoo.com>
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Sent to CCL by: Joaquin Barroso Flores [joaco_barroso__yahoo.com]
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Hello everyone,
   
  Just out of mere curiosity, does anyone know why Sir J. A. Pople decided to use gaussian functions as primitives for basis sets construction? It was recently brought to my attention that the use of plane waves or bloch functions would have been computationally more efficient. There must have been a reason for his choice, I'm pretty sure of that. Thanks in advanced
   
  Cheers
   


**********************************************************
                 Dr. Joaquin Barroso-Flores

              Centro de Investigación en Polímeros 
                            COMEX
Marcos Achar Lobatón 2
Tepexpan, Mpo. de Acolman
Mexico

Correos alternos: joaquin.barroso,gmail.com
                  jbarroso,cip.org
                  jbarrosof,comex.com.mx

**********************************************************
 		
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  Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx 
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<div>Hello everyone,</div>  <div>&nbsp;</div>  <div>Just out of mere curiosity, does anyone know why Sir J. A. Pople decided to use gaussian functions as primitives for basis sets construction? It was recently brought to my attention that the use of plane waves or bloch functions would have been computationally more efficient. There must have been a reason for his choice, I'm pretty sure of that. Thanks in advanced</div>  <div>&nbsp;</div>  <div>Cheers</div>  <div>&nbsp;</div><BR><BR>**********************************************************<br>                 Dr. Joaquin Barroso-Flores<br><br>              Centro de Investigación en Polímeros <br>                            COMEX<br>Marcos Achar Lobatón 2<br>Tepexpan, Mpo. de Acolman<br>Mexico<br><br>Correos alternos: joaquin.barroso,gmail.com<br>                  jbarroso,cip.org<br>                  jbarrosof,comex.com.mx<br><br>**********************************************************<p>&#32;
		<hr size=1>  
Do You Yahoo!? 
La mejor conexión a Internet y <b>2GB</b> extra a tu correo por $100 al mes. <a href="http://net.yahoo.com.mx">http://net.yahoo.com.mx</a> 

--0-921347702-1172820417=:97086--


From owner-chemistry@ccl.net Fri Mar  2 07:33:00 2007
From: "Arvydas Tamulis tamulis{:}mserv.itpa.lt" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: Why my calculated intensities are reverse?
Message-Id: <-33715-070302072649-18758-cpWdPYH63L+A084ENr3Iow=server.ccl.net>
X-Original-From: Arvydas Tamulis <tamulis{=}mserv.itpa.lt>
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Date: Fri, 2 Mar 2007 14:26:23 +0200 (EET)
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Sent to CCL by: Arvydas Tamulis [tamulis**mserv.itpa.lt]
Dear Collegues,

We have calculated [Ru(bpy)3]2+ absorption spectrum with TD-DFT but 
obtained intensities of 2 peaks around 430 nm with oscillator strength 0.1 
(arbitrary units) and 450 nm 0.08 (oscillator strength) which are 
reversed in comparison with experimental ones:  respectivelly 0.6 and 1.0.
The course might be that we are performing the geometry optimizations and 
calculations of the absorption spectrum of Rubpy32+ structures using the TD 
B3LYP model: 1) with the Gaussian03 program package
using the LanL2DZ basis set while applying the methanol cavity
generation technique of the IEFPCM solvent shell model,
and 2) with ORCA program package using the Dgauss (for Ru atom)
basis set while applying the methanol solvent COSMO method.
Any suggestions how to get the proper intensities of 2 peaks around 430 nm and 
450 nm ?

With best regards,
Arvydas Tamulis


From owner-chemistry@ccl.net Fri Mar  2 08:08:00 2007
From: "Nuno A. G. Bandeira nuno.bandeira . ist.utl.pt" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: Wondering about basis sets
Message-Id: <-33716-070302071838-18326-RskwDL5m84iMU4+dJSUSIw^_^server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira(0)ist.utl.pt>
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Date: Fri, 02 Mar 2007 11:40:54 +0000
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira---ist.utl.pt]
Joaquin Barroso Flores joaco_barroso_._yahoo.com wrote:
> Hello everyone,
>  
> Just out of mere curiosity, does anyone know why Sir J. A. Pople decided 
> to use gaussian functions as primitives for basis sets construction? It 
> was recently brought to my attention that the use of plane waves or 
> bloch functions would have been computationally more efficient. There 
> must have been a reason for his choice, I'm pretty sure of that. Thanks 
> in advanced

The reason was simplicity. Slater type functions would have made it, at 
the time, difficult to solve 2-electron integrals. Plane waves 
presuppose the use of a periodic system and it's not, as you were told, 
computationally more efficient in the case of molecules. For molecules 
you need a supercell (large box) to avoid overlap with periodic images 
which implies more computational effort because you need more functions 
(remember planewaves are not centered on atoms at all).
With 3D crystals the advantage is obvious especially for metallic systems.

Regards,

-- 
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student  a  IST,Lisbon
--


From owner-chemistry@ccl.net Fri Mar  2 10:02:00 2007
From: "Vitaly Rassolov rassolov+*+mail.chem.sc.edu" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Wondering about basis sets
Message-Id: <-33717-070302085700-730-BD4hHRCAZ8uGtGeniPptCA|a|server.ccl.net>
X-Original-From: Vitaly Rassolov <rassolov]-[mail.chem.sc.edu>
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Sent to CCL by: Vitaly Rassolov [rassolov() mail.chem.sc.edu]
  This message is in MIME format.  The first part should be readable text,
  while the remaining parts are likely unreadable without MIME-aware tools.

---58630412-578339912-1172841811=:15322
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Content-Transfer-Encoding: QUOTED-PRINTABLE

In the 50's Frank Boys introduced modern (coordinate-space) Gaussians into=
=20
molecular calculations, partly based on McWeeny and Coulson work.  I=20
disagree with your statement about plane waves or Bloch functions:  these=
=20
apply to periodic structures only.  Early computational quantum chemistry=
=20
work was always on small molecules.  Nothing is computationally more=20
efficient than Gaussians for ab initio calculations on small molecules,=20
with possible exception of diatomics.

----------------------------------------------------------
Vitaly Rassolov
Dept. of Chemistry and Biochemistry         (803) 777-7811
University of South Carolina            fax (803) 777-9521
631 Sumter St
Columbia, SC 29208
rassolov{}mail.chem.sc.edu

On Fri, 2 Mar 2007, Joaquin Barroso Flores joaco_barroso_._yahoo.com wrote:

> Hello everyone,
>
>  Just out of mere curiosity, does anyone know why Sir J. A. Pople=20
> decided to use gaussian functions as primitives for basis sets=20
> construction? It was recently brought to my attention that the use of=20
> plane waves or bloch functions would have been computationally more=20
> efficient. There must have been a reason for his choice, I'm pretty sure=
=20
> of that. Thanks in advanced
>
>  Cheers
>
>
>
> **********************************************************
>                 Dr. Joaquin Barroso-Flores
>
>              Centro de Investigaci=F3n en Pol=EDmeros
>                            COMEX
> Marcos Achar Lobat=F3n 2
> Tepexpan, Mpo. de Acolman
> Mexico
>
> Correos alternos: joaquin.barroso++gmail.com
>                  jbarroso++cip.org
>                  jbarrosof++comex.com.mx
>
> **********************************************************
>
> ---------------------------------
>  Do You Yahoo!? La mejor conexi=F3n a Internet y 2GB extra a tu correo po=
r $100 al mes. http://net.yahoo.com.mx
---58630412-578339912-1172841811=:15322--


From owner-chemistry@ccl.net Fri Mar  2 11:08:00 2007
From: "Victor Manuel Rosas-Garcia quimico69[a]yahoo.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL:G: Wondering about basis sets
Message-Id: <-33718-070302105717-31846-9P5A8PsTgh2xd7Zn/liw3Q:_:server.ccl.net>
X-Original-From: Victor Manuel Rosas-Garcia <quimico69/a\yahoo.com>
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Date: Fri, 2 Mar 2007 06:57:04 -0800 (PST)
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Sent to CCL by: Victor Manuel Rosas-Garcia [quimico69{}yahoo.com]
--0-301217631-1172847424=:86171
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Hola Joaquin,=0A=0AI think it was because Slater functions, a more correct =
orbital representation, were a lot harder to use for the evaluation of 2-ce=
nter integrals (the general form of Slaters is exp(x^2).  Gaussians are com=
putationally much easier to handle (the general form is exp(x)), even if yo=
u have to use several Gaussians to approximate one Slater (gaussians do not=
 have the cusp behavior of Slater functions, but you can approximate it by =
superimposing several gaussians).=0A=0AI am not very famliar with plane wav=
es or bloch functions, or even if Prof. Pople knew about them.  I seem to r=
ecall that plane waves are well suited for calculations on periodic solids,=
 but not so much for calculations on individual molecules, such as organics=
.=0A =0AVictor M. Rosas Garc=EDa, PhD=0ACoordinador del Posgrado en Ciencia=
s=0AFacultad de Ciencias Quimicas, UANL=0Ae-mail: quimico69^-^yahoo.com=0ATel=
: (81) 8329-4010 ext. 6253=0AFax: (81) 8376-5375=0A=0A----- Original Messag=
e ----=0AFrom: Joaquin Barroso Flores joaco_barroso_._yahoo.com <owner-chem=
istry^-^ccl.net>=0ATo: "Garcis, Rosas " <quimico69^-^yahoo.com>=0ASent:=
 Friday, March 2, 2007 1:26:57 AM=0ASubject: CCL:G: Wondering about basis s=
ets=0A=0AHello everyone,=0A   =0A  Just out of mere curiosity, does anyone =
know why Sir J. A. Pople decided to use gaussian functions as primitives fo=
r basis sets construction? It was recently brought to my attention that the=
 use of plane waves or bloch functions would have been computationally more=
 efficient. There must have been a reason for his choice, I'm pretty sure o=
f that. Thanks in advanced=0A   =0A  Cheers=0A   =0A=0A=0A*****************=
*****************************************=0A                 Dr. Joaquin Ba=
rroso-Flores=0A=0A              Centro de Investigaci=F3n en Pol=EDmeros =
=0A                            COMEX=0AMarcos Achar Lobat=F3n 2=0ATepexpan,=
 Mpo. de Acolman=0AMexico=0A=0ACorreos alternos: joaquin.barroso++gmail.com=
=0A                  jbarroso++cip.org=0A                  jbarrosof++comex=
.com.mx=0A=0A********************************************************** =0A=
=09=09=0A  =0ADo You Yahoo!? =0ALa mejor conexi=F3n a Internet y 2GB extra =
a tu correo por $100 al mes. http://net.yahoo.com.mx =0A=0A=0A=0A=0A=0A=0A=
=0A =0A____________________________________________________________________=
________________=0ANeed Mail bonding?=0AGo to the Yahoo! Mail Q&A for great=
 tips from Yahoo! Answers users.=0Ahttp://answers.yahoo.com/dir/?link=3Dlis=
t&sid=3D396546091
--0-301217631-1172847424=:86171
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman, new york, times, serif;=
font-size:12pt">Hola Joaquin,<br><br>I think it was because Slater function=
s, a more correct orbital representation, were a lot harder to use for the =
evaluation of 2-center integrals (the general form of Slaters is exp(x^2).&=
nbsp; Gaussians are computationally much easier to handle (the general form=
 is exp(x)), even if you have to use several Gaussians to approximate one S=
later (gaussians do not have the cusp behavior of Slater functions, but you=
 can approximate it by superimposing several gaussians).<br><br>I am not ve=
ry famliar with plane waves or bloch functions, or even if Prof. Pople knew=
 about them.&nbsp; I seem to recall that plane waves are well suited for ca=
lculations on periodic solids, but not so much for calculations on individu=
al molecules, such as organics.<br><div>&nbsp;</div>Victor M. Rosas Garc=ED=
a,
 PhD<br>Coordinador del Posgrado en Ciencias<br>Facultad de Ciencias Quimic=
as, UANL<br>e-mail: quimico69^-^yahoo.com<br>Tel: (81) 8329-4010 ext. 6253<br=
>Fax: (81) 8376-5375<div style=3D"font-family: times new roman,new york,tim=
es,serif; font-size: 12pt;"><br><br><div style=3D"font-family: times new ro=
man,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>=
> From: Joaquin Barroso Flores joaco_barroso_._yahoo.com &lt;owner-chemistry^-^=
ccl.net&gt;<br>To: "Garcis, Rosas " &lt;quimico69^-^yahoo.com&gt;<br>=
Sent: Friday, March 2, 2007 1:26:57 AM<br>Subject: CCL:G: Wondering about b=
asis sets<br><br><div>Hello everyone,</div>  <div>&nbsp;</div>  <div>Just o=
ut of mere curiosity, does anyone know why Sir J. A. Pople decided to use g=
aussian functions as primitives for basis sets construction? It was recentl=
y brought to my attention that the use of plane waves or bloch functions wo=
uld have been computationally more efficient. There must have been a reason=
 for his choice,
 I'm pretty sure of that. Thanks in advanced</div>  <div>&nbsp;</div>  <div=
>Cheers</div>  <div>&nbsp;</div><br><br>***********************************=
***********************<br>                 Dr. Joaquin Barroso-Flores<br><=
br>              Centro de Investigaci=F3n en Pol=EDmeros <br>             =
               COMEX<br>Marcos Achar Lobat=F3n 2<br>Tepexpan, Mpo. de Acolm=
an<br>Mexico<br><br>Correos alternos: joaquin.barroso++gmail.com<br>       =
           jbarroso++cip.org<br>                  jbarrosof++comex.com.mx<b=
r><br>**********************************************************<p> =0A=09=
=09</p><hr size=3D"1">  =0ADo You Yahoo!? =0ALa mejor conexi=F3n a Internet=
 y <b>2GB</b> extra a tu correo por $100 al mes. <a rel=3D"nofollow" target=
=3D"_blank" href=3D"http://net.yahoo.com.mx">http://net.yahoo.com.mx</a> =
=0A</div><br></div></div><br>=0A=0A<hr size=3D1>Now that's room service! <a=
 href=3D"http://travel.yahoo.com/hotelsearchpage;_ylc=3DX3oDMTFtaTIzNXVjBF9=
TAzk3NDA3NTg5BF9zAzI3MTk0ODEEcG9zAzIEc2VjA21haWx0YWdsaW5lBHNsawNxMS0wNw--=
=0A">Choose from over 150,000 hotels <br>in 45,000 destinations on Yahoo! T=
ravel</a> to find your fit.</body></html>
--0-301217631-1172847424=:86171--


From owner-chemistry@ccl.net Fri Mar  2 16:18:01 2007
From: "Young Leh youngleh * gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: NH4NO3 Structure
Message-Id: <-33719-070302161655-8244-D4wf5evuzSHrKN9jYUzeHQ=server.ccl.net>
X-Original-From: "Young  Leh" <youngleh{:}gmail.com>
Date: Fri, 2 Mar 2007 16:16:51 -0500


Sent to CCL by: "Young  Leh" [youngleh*|*gmail.com]
Dear CCLer,

I have problem while optimizing the structure of NH4NO3.  It looks like no matter what my initial structure is, the structure always ends up with CH3 & HNO3.   Could somebody please provide me some help on this, a xyz or pdb file will greatly help?

Thanks all

Young Leh


From owner-chemistry@ccl.net Fri Mar  2 17:40:01 2007
From: "Shobe, David David.Shobe(~)sud-chemie.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: NH4NO3 Structure
Message-Id: <-33720-070302173152-980-r2CBBB8Ehq66vRJ9O9nSow+*+server.ccl.net>
X-Original-From: "Shobe, David" <David.Shobe#sud-chemie.com>
Content-class: urn:content-classes:message
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	charset="iso-8859-1"
Date: Fri, 2 Mar 2007 23:31:32 +0100
MIME-Version: 1.0


Sent to CCL by: "Shobe, David" [David.Shobe+*+sud-chemie.com]
Is this an NH4NO3 molecule, or an NH4NO3 crystal?  The observed conversion to NH3 + HNO3 (still hydrogen bonded I assume?) might be expected in the gas phase.  In solution, and in the crystal, the solvent or the surrounding ions stabilize the separated charges.

Regards,
--David Shobe
  Süd-Chemie, Inc.
 
Attention to detial is essentail.

-----Original Message-----
> From: owner-chemistry.+*+.ccl.net [mailto:owner-chemistry.+*+.ccl.net] 
Sent: Friday, March 02, 2007 4:17 PM
To: Shobe, David
Subject: CCL: NH4NO3 Structure


Sent to CCL by: "Young  Leh" [youngleh*|*gmail.com] Dear CCLer,

I have problem while optimizing the structure of NH4NO3.  It looks like no matter what my initial structure is, the structure always ends up with CH3 & HNO3.   Could somebody please provide me some help on this, a xyz or pdb file will greatly help?

Thanks all

Young Lehhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
Thank you.


From owner-chemistry@ccl.net Fri Mar  2 18:15:00 2007
From: "Cory Pye cpye|*|crux.smu.ca" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: NH4NO3 Structure
Message-Id: <-33721-070302181152-14964-EQwFv3o0Kmc6bEgkcRRNCg . server.ccl.net>
X-Original-From: Cory Pye <cpye|,|crux.smu.ca>
Content-Type: TEXT/PLAIN; charset=US-ASCII
Date: Fri, 2 Mar 2007 18:38:52 -0400 (AST)
MIME-Version: 1.0


Sent to CCL by: Cory Pye [cpye]~[crux.smu.ca]
Hi,

My quess is either that you will need to add a few explicit water molecules to
solvate the cluster and allow the ions to form, or to implicitly add a solvent
using a variant of PCM, perhaps. Glycine zwitterion has the same problem in
vacuo.

-Cory Pye

On Fri, 2 Mar 2007, Young Leh youngleh * gmail.com wrote:

>
> Sent to CCL by: "Young  Leh" [youngleh*|*gmail.com]
> Dear CCLer,
>
> I have problem while optimizing the structure of NH4NO3.  It looks like no matter what my initial structure is, the structure always ends up with CH3 & HNO3.   Could somebody please provide me some help on this, a xyz or pdb file will greatly help?
>
> Thanks all
>
> Young Leh
>

   *************    !  Dr. Cory C. Pye
 *****************  !  Associate Professor
***   **    **  **  !  Theoretical and Computational Chemistry
**   *  ****        !  Department of Chemistry, Saint Mary's University
**      *  *        !  923 Robie Street, Halifax, NS B3H 3C3
**      *  *        !  cpye,,crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***     *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
 *****************  !
   *************    !  Les Hartree-Focks (Apologies to Montreal Canadien Fans)


From owner-chemistry@ccl.net Fri Mar  2 20:56:00 2007
From: "David A. Case case:+:scripps.edu" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: calculating titration state distributions for multiprotic acids with coupled sites
Message-Id: <-33722-070302173013-884-QMI+zUiA/P/SfMUQD4Z+tw[]server.ccl.net>
X-Original-From: "David A. Case" <case#,#scripps.edu>
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Fri, 2 Mar 2007 14:29:49 -0800
Mime-Version: 1.0


Sent to CCL by: "David A. Case" [case[*]scripps.edu]
On Fri, Feb 23, 2007, Seth Olsen s.olsen1,,uq.edu.au wrote:
> 
> I have been trying to find references or algorithms which can estimate 
> equilibrium distributions of different protonation states of a 
> multiprotic acid where the sites may be coupled.  Can anyone point me in 
> the right direction?

Here's a bit of an old review, the principles and algorithms described there
are still in wide use:

%A P. Beroza
%A D.A. Case
%T Calculations of proton-binding thermodynamics in proteins
%J Meth. Enzymol.
%V 295
%P 170-189
%D 1998

...hope this helps....dave case


From owner-chemistry@ccl.net Fri Mar  2 21:30:00 2007
From: "Brian Salter-Duke b_duke[-]bigpond.net.au" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: Wondering about basis sets
Message-Id: <-33723-070302100445-8055-GLcPSipGKx7OypmaUPsMYQ[*]server.ccl.net>
X-Original-From: Brian Salter-Duke <b_duke!=!bigpond.net.au>
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Fri, 2 Mar 2007 23:09:52 +1100
Mime-Version: 1.0


Sent to CCL by: Brian Salter-Duke [b_duke|-|bigpond.net.au]
On Fri, Mar 02, 2007 at 01:26:57AM -0600, Joaquin Barroso Flores joaco_barroso_._yahoo.com wrote:
> Hello everyone,
>    
>   Just out of mere curiosity, does anyone know why Sir J. A. Pople decided 
> to use gaussian functions as primitives for basis sets construction? It 
> was recently brought to my attention that the use of plane waves or bloch 
> functions would have been computationally more efficient. There must have 
> been a reason for his choice, I'm pretty sure of that. Thanks in advanced

1. I do not see that plane waves or Bloch functions would be efficient
for molescules.

2. Pople was just following others. Gaussians were first used by Boys
and several other codes used them before Gaussian.

Cheers, Brian.
    
>   Cheers
>    
> 
> 
> **********************************************************
>                  Dr. Joaquin Barroso-Flores
> 
>               Centro de Investigaci?n en Pol?meros 
>                             COMEX
> Marcos Achar Lobat?n 2
> Tepexpan, Mpo. de Acolman
> Mexico
> 
> Correos alternos: joaquin.barroso++gmail.com
>                   jbarroso++cip.org
>                   jbarrosof++comex.com.mx
> 
> **********************************************************
>  		
> ---------------------------------
>   Do You Yahoo!? La mejor conexi?n a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx 
-- 
       Brian Salter-Duke (Brian Duke)    b_duke#%#bigbond.net.au 
       Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia
 Phone 03-93992847. http://www.salter-duke.bigpondhosting.com/brian/index.htm
    Honorary Researcher Fellow, Dept. of Medicinal Chemistry, Monash Univ.