Subject: summary on superdelocalization calc's

From: "Gregory L. Durst - DowElanco R&D" <[email-masked]>
Date: Wed, 14 Dec 1994 16:13:50 -0500 (EST)

Greetings Netters,
As promised, a summary of responses received on calculating 
superdelocalizabilities follows. I have been corresponding most
with Henk Verhaar, (see below) about his program that does this from
MOPAC output. As you will see from the responses, several people 
have worked in this area and have written programs to do the calculations.
Many thanks to all who responded...

Perhaps some of you who have responded to this request might consider
posting your programs on the CCL server. 

     BTW - Jacques Bompart,if you are reading this, my email to you 
     is returned with the message:

     Bad address -- <[email-masked]>
     Error -- Nameserver error: Unknown host

     Would you contact me again please?

I want to mention a couple of references here on superdelocalizability.  
My intent was to calculate something similar to what is described 
by Fukui et. al.

 - K. Fukui, T. Yonezawa, C. Nagata, & Shingu, J. Chem. Phys., vol.22, 
    (1954), 1433.

 - "Quantum Pharmacology", 2nd ed., by W. G. Richards, Butterworths & Co., 
    London, 1983, pp 153-154.    

 - "Theoretical Drug Design Methods", by R. Franke, Elsevier, NY, pp 115-117.

 - G. Schuurmann, Env. Tox. and Chem., vol. 9, (1990), pp 417-428.

Enough said, below are the details...The original question was:

>Date: Thu, 8 Dec 1994 8:17:06 -0500 (EST)
>From: "Gregory L. Durst - DowElanco R&D" <[email-masked]>
>Subject: CCL:Superdelocalizability calcs?
>
>Hello Netters,
>
>I am interested in calculating superdelocalizability indexes
>from MOPAC output. (I have an application where these may
>be useful in understanding a QSAR analysis). I was wondering if 
>anyone out there has written a unix shell script or SPL script to 
>do this. It appears this will be a *tedious* job otherwise. Searching 
>the CCL archives turned up 2 other requests for similar calc's this 
>past year, but no resopnses were recorded. Surely someone out there has 
>looked at this before. Thanks in advance for any help, and I'll 
>post a summary if there is interest.
>
>Regards,
>Greg
>+-----------------------------------------------------------------------+
>|   Gregory L. Durst                   Computational Chemistry          |
>|   phone:   317/337-3413              DowElanco  R&D                   |
>|   email:   [email-masked]      9330 Zionsville Rd.  Bldg 306/D2 |
>|                                      Indianapolis, IN  46268   USA    |
>+-----------------------------------------------------------------------+
------------------------- Next Message ---------------------------------
From: [email-masked]

Dear Greg,

Since I am working on a PC most of the time
I cannot supply you with a ready to go unix
shell script, but I do have a small program
written in pascal for extracting all the
eigenvectors and eigenvalues from mopac
output and subsequently calculating
superdelocalizabilities. If you think you
can use it mail me, and i will send you the
code. Otherwise keep me informed or
summarize to the list, because a unix shell
script would come in handy to me too!

Best regards,
Emiel  -   [email-masked]

Emiel Rorije
Lab for Ecotoxicity
Nat.Inst. for Public Health and
Environmental Protection
Bilthoven, The Netherlands.
------------------------- Next Message ---------------------------------
From: Jacques Bompart <bompart@livarot>

hello greg,

	I received your interest for calculation delocalizability from mopac 
outputs, we had compute this type of indexes by fortran. We generated 
autocorrelation vectors weighted by these indexes.
	If you are interested by this mode of calculation, send me a mail.
	
	Regards,
	[email-masked]      
	jacques.
------------------------- Next Message ---------------------------------
From: [email-masked]

FYI, I have a small C program that does just that. It compiles OK on Macintosh
(Think C), Vax/VMS (VaxC) and Unix (RS6000/IBM C compiler); it looks as if
there are some problems on DOS... If you're interested, just let me know!

==============================================================================
| Henk Verhaar                        |  e-mail:  [email-masked] |
| Research Institute of Toxicology    |                                      |
| Environmental Toxicology Section    |  phone:   +31 30 535338              |
| Utrecht University, the Netherlands |  fax:     +31 30 535077              |
==============================================================================
------------------------- Next Message ---------------------------------
From: "CBAS25 ::P_BLADON ::CBAS25" <[email-masked]>

Dear Gregory L. Durst
I may have a possible solution for your request.  I have written an
extension suite of routines for MOPAC, which will calculate various
derived parameters including electrophilic, nucleophilic, and radical

superdelocalisabilities, atom self polarisabilities, and electrophilic
and nucleophilic frontier electron densities (what a mouthful).  It is
available from QCPE as part of the INTERCHEM package. The package
includes a modified version of MOPAC 6.0.  (reference QCPE Bulletin
1994, 14, number 3 p. 47).  If you are a very poor organisation (?)
I could possibly let you have the modifications to MOPAC by themselves.

Yours sincerely
Peter Bladon
------------------------- Next Message ---------------------------------
From:   SMTP%"[email-masked]"

Greg,

  It doesn't seem like it would be that hard to code up in AMPAC.
All of the numbers are already there, it just requires some summing.
Is this type of analysis usually done on semiempirical wavefunctions
or just ab initio?  Do you have any actual values from other places we
could compare to as we code it?

  I think I'll go ahead and get the reference and give it a try.

  Let me know.

  Andy

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
                          DR. ANDREW HOLDER
         Assistant Professor of Computational/Organic Chemistry

Department of Chemistry          ||  Internet Addr: [email-masked]
Univ. of Missouri - Kansas City  ||  Phone Number:  (816) 235-2293
Spencer Chemistry, Room 315      ||  FAX Number:    (816) 235-5502
Kansas City, Missouri 64110      ||
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
------------------------- Next Message ---------------------------------
From: Andy Holder <[email-masked]>

Greg,

  I now have all of the relevant references.  I think we'll go ahead and 
try to put this in AMPAC.  Give me a week or so and I'll get back to you 
on the results.  Do you have two or three molecules you want us to try 
it out on?

Andy

ps  This is the sort of service Semichem can provide it users on a 
    routine basis.

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
                          DR. ANDREW HOLDER
         Assistant Professor of Computational/Organic Chemistry

Department of Chemistry          ||  Internet Addr: [email-masked]
Univ. of Missouri - Kansas City  ||  Phone Number:  (816) 235-2293
Spencer Chemistry, Room 315      ||  FAX Number:    (816) 235-5502
Kansas City, Missouri 64110      ||
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
------------------------- Next Message ---------------------------------
From: Jiri Czernek <[email-masked]>

   Dear Mr. Durst ,

I guess you should contact [email-masked].

Good luck !

                                         Cordially ,

                                             [email-masked]
------------------------------------------------------------------------