Subject: Non-linear Optics from MOPAC

From: <[email-masked]>
Date: Thu, 22 Sep 1994 17:13:01 -0300

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	Some time ago I sent a message asking for references on any paper
which uses non-linear optical properties of organic compounds computed
>from MOPAC 7 or 93 using time-dependent formalisms (TDHF or CPHF).
semi-empirical calculations. I have received many messages of people 
interested in the answers, but no replies.
	After a second and a lot more desperate plea, I finally got 
a few very interesting replies.
	Therefore, here goes their summary. I would like to thank 
very much the people who took the trouble of answering me.
        As you can see, they also helped all netters. If any of you have 
more information on the topic, please e-mail me.

	Gustavo Laureano Coelho de Moura

	[email-masked]

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From:	IN%"[email-masked]"  8-SEP-1994 18:37:28.91

"An investigation of the interrealationships between linear and nonlinear
polarizabilites and bond-length alternation in conjugated organic
molecules", Christopher B. Gorman and Seth R. Marder, Proc. Natl. Acad.
Sci, USA, Vol 90, pp 11297-11301, 1993.

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From:	IN%"[email-masked]"  "Prakashan Korambath"  8-SEP-1994 19:39:16.28

Dear Gustavo,

	I forwarded your messge to my dissertation advisor Prof. Henry A Kurtz.
Calculation of NLO properties using TDHF method as implemented in MOPAC93 was
basically my dissertation work.  We haven't published any papers so far, though
my work was presented in many conferences.  proceedings of last ACS meeting
in Washington will contain some references.  If you contact my advisor you
may get some references.  The paper I followed in writing the code is 

Karna, S.P., and Dupuis, M. (1991) J. Comp. Chem. 12, 487.

The same code is implemented in the GAMESS (Iowa State version).   I don't
work in this field any more.   You may be able to get current details from
my dissertation advisor Henry Kurtz.  We will be publishing our work shortly.

[email-masked]

Hope this helps.

Prakashan Korambath
[email-masked]
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From:	IN%"[email-masked]"  "Hamsa Subramanian"  8-SEP-1994 20:07:12.71

Hai,

I saw your mail today. After that i digged my literature collections.
I found a paper "The Important role of Heteroaromatics in the Design
of  Nonlinear Optical Chromophores for Electro-Optic Device Applications"
by V. Pushkara Rao, Alex K-Y. Jen and K. Y. Wong. They are using
semi-emprical (MNDO) calculations. I am sorry i don't no from what journal
it is from. If you think it is useful to you i will mail to you. Reply.

hamsa.
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From:	IN%"[email-masked]"  "Hamsa Subramanian" 12-SEP-1994 14:24:12.95

Hai,

I saw your mail. I sorry for my delay of this. I found the journal
which i took out this paper. It is "POLYMER PREPRINTS" , Volume 35,
Number 2, August 1994. (Papers presented at Washington, DC. Metting.
This is published by Division of Polymer chemistry, INC. 
AMERICAN CHEMICAL SOCIETY. The page number of the article is 168.
I hope you can get this journal from your library. If not you let
me know.        

Hamsa.
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From:	IN%"[email-masked]"  9-SEP-1994 10:59:08.55

Gustavo:

   Henry Kurtz (at Memphis State) is credited for putting the
hyperpolarizability capabilities into MOPAC and I believe he has used it to
study NLO properties of organic oligimers.

- Jack
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From:	IN%"[email-masked]"  "Prakashan Korambath"  9-SEP-1994 11:49:58.61

Dear Gustavo,
	
	For the copy of my dissertation I guess, you have to request University
of Memphis Library.   I don't know about their rules.   It is around 200 pages
which contains reference about every publication I knew about NLO properties
at that time.   I will request my dissertation advisor to send you a pre-print
copy of our work if he is willing.  The paper by Shashi P Karna contains
all the theoretical aspects of NLO calculation using TDHF procedure.  I think
you can just refer MOPAC93 program itself in your paper.  If you want to know 
more about NLO by TDHF procedure, then refer to Rodney Bartlett and Hideo
Sekino's paper which was referenced in Karna and Dupuis's paper.   I only
wrote the code I didn't derive any equations.  Code is not there in the 
dissertation because it was too long to be put in my dissertation.  

	As said earlier I don't do any more semi-empirical or ab initio 
calculations.  Now I write programs for calculating rovibrational energies 
using discrete variable representation (DVR) method in parallel machines like
Cray-ymp, Cray-T3D etc.,    

Henry A Kurtz,
Chair, Department of Chemistry,
University of Memphis,
Memphis, TN 38152, USA.
[email-masked]

My address

Department of Chemistry,
Ohio State University,
Columbus, OH-43210, USA.

	I will let you know after I hear from my dissertation advisor.

Prakashan Korambath.
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From:	IN%"[email-masked]"  9-SEP-1994 11:52:07.45

Dear Dr de Moura,

I read your message regarding NLP TDHF calculations using MOPAC 7/93.

I, too, would like to know of any calculations done.

However, you should be aware that Dr Karna's work is still only two or
three years old, is is Dr Kurtz (who converted Dr Karna's theoretical
work into FORTRAN code).  Both MOPAC 7 and MOPAC 93 are still only one
and a half years old, so even if someone started straight away, the
journal papers would be appearing only about now.

Having said that, if you do hear of anything, good or bad, please
let me know, so I can include the reference in the next MOPAC manual.

Jimmy Stewart
..........................................................................
From:	IN%"[email-masked]" 13-SEP-1994 21:30:34.34

Look up the name Jean-Luc Bredas.
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From:	IN%"[email-masked]"  "Robert Miller" 14-SEP-1994 13:22:33.49

If it helps;
Shashi Karna and Paras Paras, located in Depart. Chem, at State U. of New York 
(Buffalo, NY), reported on CPHF calculations within the INDO approx. for 
optical non-linearity at the ACS meeting in Wash. D.C.
W.A. Parkinson (Depart. Chem./Physics at Southeast Lousiana U. in Hammond, LA) 
and W.J. Lauderdale (Seiler Research Lab. of USAF Academy, CO) reported on a 
comparison of semiempirical and ab initio techniques for non-linear optical 
properties at the same meeting.

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From:	IN%"[email-masked]" 17-SEP-1994 15:31:58.65

Subj:	About NLO

Hi Gustavo.

If you will receive answers to your ask, please send me the summary.
Some month ago I tried to calculate gamma (THG) for C60 and others carbon
clusters, by the CPHF method available in MOPAC 93 (before I done cndo/s-
SOS calculation on same molecules and I wanted carry out CPHF calculations
in order to compare the results and the methods). Unfortunately CPHF (or 
TDHF) is not able to perform calculations near resonances, that was the
thing that I needed.
In any case me too, if I correctly remember, I did non found articles about
semiempirical methods + CPHF.
Dupuis & Karna's paper on J. conmp. chem is only a "technical report" about
the method. Now I'm spending some time in USA, but I'm going to come back to
Italy very soon. If you will be still in need, I will look at articles I have 
and mail you references (if there will be something of interest). 
Please, send any kind of messages at   [email-masked]

Thank you.

Marianna 
                 (o o)
+------------oOO--(_)--OOo------------+
+------------Buona fortuna------------+
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	Finally, thanking once again all of the above for all the help, I 
would like, myself, to share with you all the contents of two books I found
useful in this respect. 
..............................................................................
  Materials for Nonlinear Optics: Chemical Perspectives

  Seth R. Marder
  Galen D. Stucky
  John E. Sohn (eds.)

  (Series: ACS Symposium Series, No. 455)

  ISBN 0-8412-1939-7  LC 90-25768  Catalog No. 318-19397
  740 pages.  Cloth.  (1991)  $129.95

                   ** Description **

  This volume exposes the chemistry community to the critical role
  that chemistry can and must play in nonlinear optics research. In
  addition, it brings together those researchers who synthesize and
  characterize materials from a variety of systems, with those who
  build devices, giving chemists, physicists, and engineers a
  greater appreciation for the opportunities that lie ahead in
  understanding and developing nonlinear optical materials. The
  volume begins with a discussion of polarizability and
  hyperpolarizability from the view of a chemist. Tutorial chapters
  dealing with the fundamental structures and properties of second-
  and third-order nonlinear optical materials, measurement and
  characterization of these systems, theoretical considerations,
  application of these systems to devices, and overviews of the
  current state of affairs in both organic and inorganic nonlinear
  optical materials follow.

                  ** Contents **

    --  Linear and Nonlinear Polarizability: a Primer
    --  Second-Order Nonlinear Optical Processes in Molecules and
        Solids
    --  Third-Order Nonlinear Optical Effects in Molecular and
        Polymeric Materials
    --  Nonlinear Optical Properties of Molecules and Materials
    --  Electronic Hyperpolarizability and Chemical Structure
    --  Electrooptic Polymer Waveguide Devices: Status and
        Applications
    --  Waveguiding and Waveguide Applications of Nonlinear Organic
        Materials
    --  Nonlinear Optical Materials: The Great and Near Great
    --  Donor- and Acceptor-Substituted Organic and Organometallic
        Compounds: Second-Order Nonlinear Optical Properties
    --  Use of a Sulfonyl Group in Materials for Nonlinear Optical
        Materials: A Bifunctional Electron Acceptor
    --  Organic and Organometallic Compounds: Second-Order Molecular
        and Macroscopic Optical Nonlinearities
    --  Chemistry of Anomalous-Dispersion Phase-Matched Second
        Harmonic Generation
    --  Applications of Organic Second-Order Nonlinear Optical
        Materials
    --  Chromophore-Polymer Assemblies for Nonlinear Optical
        Materials: Routes to New Thin-Film Frequency-Doubling
        Materials
    --  Novel Covalently Functionalized Amorphous v<super>2
        Nonlinear Optical Polymer: Synthesis and Characterization
    --  Second-Order Nonlinear Optical Polyphosphazanes
    --  Molecular Design for Enhanced Electric Field Orientation of
        Second-Order Nonlinear Optical Chromophores
    --  Nonlinear Optical Chromophores in Photocrosslinked Matrices:
        Synthesis, Poling, and Second-Harmonic Generation
    --  Thermal Effects on Dopant Orientation in Poled, Doped
        Polymers: Use of Second Harmonic Generation
    --  Organic Polymers as Guided Wave Materials
    --  Observing High Second Harmonic Generation and Control of
        Molecular Alignment in One Dimension: Cyclobutenediones as a
        Promising New Acceptor for Nonlinear Optical Materials
    --  Strategy and Tactics in the Search for New
        Harmonic-Generating Crystals
    --  Development of New Nonlinear Optical Crystals in the Borate
        Series
    --  What is Materials Chemistry?
    --  Defect Properties and the Photorefractive Effect in Barium
        Titanate
    --  Defect Chemistry of Nonlinear Optical Oxide Crystals
    --  From Molecular to Supramolecular Nonlinear Optical Properties
    --  Control of Symmetry and Asymmetry in Hydrogen-Bonded
        Nitroaniline Materials
    --  Molecular Orbital Modeling of Monomeric Aggregates in
        Materials with Potentially Nonlinear Optical Properties
    --  Strategies for Design of Solids with Polar Arrangement
    --  Ferroelectric Liquid Crystals Designed For Electronic
        Nonlinear Optical Applications
    --  Model Polymers with Distyrylbenzene Segments for Third-Order
        Nonlinear Optical Properties
    --  Composites: Novel Materials for Second Harmonic Generation
    --  Clathrasils: New Materials for Nonlinear Optical Applications
    --  Inorganic Sol-Gel Glasses as Matrices for Nonlinear Optical
        Materials
    --  Intrazeolite Semiconductor Quantum Dots and Quantum
        Supralattices: New Materials for Nonlinear Optical
        Applications
    --  Small Semiconductor Particles: Preparation and
        Characterization
    --  Synthetic Approaches to Polymeric Nonlinear Optical
        Materials Based on Ferrocene Systems
    --  Transition Metal Acetylides for Nonlinear Optical Properties
    --  Third-Order Near-Resonance Nonlinearities in Dithiolenes and
        Rare Earth Metallocenes
    --  Nonlinear Optical Properties of Substituted Phthalocyanines
    --  Nonlinear Optical Properties of Substituted Polysilanes and
        Polygermanes
    --  Design of New Nonlinear Optic-Active Polymers: Use of
        Delocalized Polaronic or Bipolaronic Charge States
    --  New Polymeric Materials with Cubic Optical Nonlinearities:
        From Ring-Opening Metathesis Polymerization
    --  Polymers and an Unusual Molecular Crystal with Nonlinear
        Optical Properties
    --  Quadratic Electrooptic Effect in Small Molecules
    --  Third-Order Nonlinear Optical Properties of Organic Materials

..............................................................................

  Nonlinear Optical Properties of Organic and Polymeric Materials

  David J. Williams (ed.)

  (Series: ACS Symposium Series, No. 233)

  ISBN 0-8412-0802-6  LC 83-15514  Catalog No. 318-08026
  252 pages.  Cloth.  (1983)  $39.95

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 So long folks, bye now!
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   Gustavo Laureano Coelho de Moura
   Departamento de Quimica Fundamental
   Universidade Federal de Pernambuco
   Recife, Pernambuco
   BRASIL

   e-mail: [email-masked]
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