Subject: Polarizability summary

From: Steve Bennett <[email-masked]>
Date: Thu, 26 Sep 1996 15:46:33 -0400 (EDT)

In response to my recent post on determining polarizabilities,
I'll summarize with the following.  Thanks to all the respondents.

  The GAMESS program can calculate static linear polarizabilities and
hyperpolarizabilities with the runtype=FFIELD, or you can use runtype=TDHF
to get either static or time-dependent polarizabilities and
hyperpolarizabilities.  Or, when doing an analytic hessian calculation,
set POLAR=.TRUE. in the $CPHF group and you will get the static linear
polarizabilities.  All these methods are available at the ab initio
Hartree-Fock level, and I believe that FFIELD is also available with the
semiempirical methods (AM1, PM3, MNDO).  GAMESS can be obtained free of
charge (including source code) from Mike Schmidt:  [email-masked]

Hope this helps.  Paul 
Dr Paul N. Day Commercial:  (513) 255-6671, Ext 3106-- 
Visiting Scientist FAX:  (513) 255-1128 
Laser Hardened Materials Branch WL/MLPJ 
E-Mail:  [email-masked] 
Wright-Patterson AFB, OH 45433 (134.131.35.30) 

-----

See Miller (JACS *112*, 8533 (1990)) for such a method.  We've
implemented this in our ChemPlus QSAR Properties module, using additional 
parameters from Bondi (_J. Phys. Chem._ *68*, 441 (1964)) and Shannon and 
Prewitt (_Acta Cryst._ *B25*, 925 (1969)) to handle at least some 
organometallics.  For example, I optimized ferrocene with ZINDO/1 in 
HyperChem and calculated its polarizability with ChemPlus as 14.50 A^3.  

Joel Polowin, Ph.D.  Manager, Scientific Support 
Email to: [email-masked] 
Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2  
(519)725-4040 Info requests to: [email-masked] 
Support questions to: [email-masked] 
http://www.hyper.com/ 

----

It sounds like you may be looking for a fast, approximate method.  If,
however, you are willing to include ab initio approaches, the commercial
program PS-GVB put out by Schrodinger Inc. (http://www.psgvb.com) will
compute linear and first nonlinear polarizabilities at the HF level very
quickly.  Not quickly compared to evaluating an empirical analytical
function but quickly in comparison to the same level of theory found in
other commercial codes.  The program in general has been fine-tuned to
handle the complications which arise from transition metal calculations as
well (like in the initial guess of the wavefunction and range of effective
core potentials available).  You can also hand-pick a series of uniform
zero-frequency fields to apply to the molecule of interest to do
calculations of higher order polarizabilities via a finite field
procedure. 
				Dr. Bryan Marten--
				Ciba Pharmaceuticals
				[email-masked]

------

   For ab-initio HONDO, by Michel Dupuis, IBM, Kingston is best.  Also try
Gaussian or GAMESS. Semi-empirical try ZINDo, Mike Zerner, Quantum Theory
Project, Univ. of Florida. I am separately sending you my CNDO-EB-CHF +
data and output. 
   Good luck,
      John
 Dr. John Waite, e-mail:  [email-masked] or
 The National Hellenic Research Foundation,
[email-masked]
 Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct)
 Vas. Konstantinou 48, phone:  ++30-1-7247913(secrtry. Mary)
 Athens 116-35, fax:  ++30-1-7247913
 Greece
                                       or
 NCRS "Democritos", phone: ++30-1-6513112-5 X219
 c/o Dr. G.Kordas, e-mail [email-masked]
 Material Science Institute,
 Aghia Paraskevi,
 Attikis,
 Athens 153-10,
 Greece 

------

DGauss is a commericial density functional program that can compute 
static optical polarizabilities. It is a part of the UniChem molecular
modeling package that is offered by the Oxford Molecular Group. It will be
able to predict polarizabilities for organometallics as well as organics,
and, since it computes these using analytic 2nd derivatives, it will
compute them relatively efficiently.  If you'd interested, I can send
additional information regarding UniChem & DGauss.  

Regards, Mark

 Mark S. Stave, Ph.D. 
Computational Scientist   
      
e-mail:  [email-masked]
Oxford Molecular Group, Inc.  office:  (612) 894-2510

-----

    Gaussian 94 can compute polarizabilities and hyperpolarizabilities at
HF, DFT and traditional correlation levels. For the HF and DFT methods
these are analytic, for MP2 and beyond they are a mixture of analytic and
numerical. 

  Douglas J. Fox
  Director of Technical Support
  [email-masked]