Subject: Summary: ADF freq. vis.

From: <[email-masked]>
Date: Tue, 11 Nov 1997 14:08:16 +0100

Dear all,

I have had a lot of answers to my query about possibilities of visualizing
vibrational modes from ADF calculations. The answers are listed below; Thank
you very much, one and all!

However, yesterday evening I fell victim of an uncontrollable urge to write
FORTRAN, and, into the night, I wrote a small program to read ADF output and
write input files to Xmol (from MSC), one file for each mode. It is not well
tested (and probably not very well written, either), but it seems to work
OK. If anyone wants a copy, just give me a mail.

Best regards,

Ole

#########################################################################3

Return-Path: <[email-masked]>
Date: Mon, 10 Nov 1997 08:17:18 -0600 (CST)
From: "Bradley A. Smith" <[email-masked]>
To: [email-masked]
Subject: Re: CCL:Visualization of ADF vib. modes

If you can provide me with example ADF output files, I should be able to
extend the xvibs utility to include ADF.  Currently xvibs only handles
Gaussian92, Guassian94, Gamess, and AcesII.  It reads the output file and
creates an XYZ file containing a set of coordinates animating the selected
vibration.  The XYZ file can be visualized with various utilities such as
XMol or Chime.

If you could email me example files, I'd be happy to try extending xvibs.

	-- Bas

#########################################################################

Return-Path: <[email-masked]>
From: Dongchul Lim <[email-masked]>
Subject: Re: CCL:Visualization of ADF vib. modes
To: [email-masked]
Date: Mon, 10 Nov 97 9:36:10 EST

[email-masked] writes:
> 
> 
> Dear all,
> 
> I need to visualize vibration modes computed with the ADF program. Is there
> available any software that can (at least) read ADF output and write
> cartesian coordinates of the molecules deformed along the modes? I am aware
> of the MSI stuff, but it costs more than I am able to pay presently.
> 
> Any hint is appreciated,

Hi,
XMOL can visualize vibrational modes.
All you need to do is to extract normal modes from ADF output
and reformat them in XMOL format.
-DL

#############################################################################

Return-Path: <[email-masked]>
X-Sender: [email-masked]
Date: Mon, 10 Nov 1997 17:19:51 +0200
To: [email-masked]
From: [email-masked] (Matthias Bickelhaupt)
Subject: visualization

Dear Ole,

>I need to visualize vibration modes computed with the ADF program. Is there
>available any software that can (at least) read ADF output and write
>cartesian coordinates of the molecules deformed along the modes? I am aware
>of the MSI stuff, but it costs more than I am able to pay presently.
>
>Any hint is appreciated,

I think the program Molecule is a good one to tackle your problem. But right
now it cannot read the ADF output and you have to transfer the data by hand
into Molecule. For more information, see the web site:
http://www.ccc.uni-erlangen.de/info/Molecule/overview.html

Best regards from Marburg,
Matthias

###########################################################################

Return-Path: <[email-masked]>
From: "DR R J DEETH" <[email-masked]>
Organization: University of Warwick
To: [email-masked]
Date: Mon, 10 Nov 1997 16:28:14 +0100 (BST)
Subject: ADF vibrations
Priority: normal

Dear Ole,

We use the ADF output to generate a series of xyz cartesian files by 
hand and then use xmol (free off the Internet) to visualize and 
analyse vibrations. It's not an automated procedure (yet) but it's 
simple enough to do.

Rob Deeth

#############################################################################

Return-Path: <[email-masked]>
From: "Mu-Hyun Baik" <[email-masked]>
Date: Mon, 10 Nov 1997 14:40:18 -0500
References: <v01550108b08cd12b1fb3@[130.37.144.32]>
To: [email-masked]
Subject: Re: graphical software for ADF

Dear Ole,

here is how we do it:

We use a PC to extract XYZ format files from the adf-log file and then let the
PC create a HTML - CHIME movie. The whole procedure takes just few seconds and
you do not even have to worry about writing your own vizualization-routines.
And everything is FREE !

For abstraction we use a house-made PC program that we call C-3PO. You can have
it of course. Just send me a email and I will send you a copy of C-3PO as an
email attachment - it's about 4MB zipped and therefor I do not want to send it
right away with this reply.

Mucky Baik

Univ. of North Carolina
Dept. of Chemistry
Chapel Hill
USA

##########################################################################

Return-Path: <[email-masked]>
Resent-From: [email-masked]
Resent-Message-Id: <[email-masked]>
Old-Return-Path: <[email-masked]>
Delivery-Date: Tue, 11 Nov 1997 13:16:43 +0100
Old-Received: from tungsten.chem.vu.nl (actually tungsten.chem.vu.nl 
              [130.37.144.65]) by pat.uio.no with SMTP (PP); Tue, 11 Nov 1997 
              13:16:23 +0100
Old-Received: from gatekeeper.itqb.unl.pt (gatekeeper.itqb.unl.pt 
              [193.136.177.1]) by tungsten.chem.vu.nl 
              (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id MAA08686 for 
              <[email-masked]>; Tue, 11 Nov 1997 12:11:04 +0100
Old-Received: (from uucp@localhost) by gatekeeper.itqb.unl.pt (8.8.6/8.8.6) id 
              LAA25200 for <[email-masked]>; Tue, 11 Nov 1997 11:11:49 GMT
Old-Received: from brutus.itqb.unl.pt(193.136.176.2) by gatekeeper.itqb.unl.pt 
              via smap (V1.3) id sma025181; Tue Nov 11 11:11:46 1997
Old-Received: from localhost by brutus.itqb.unl.pt; 
              (5.65/1.1.8.2/08Nov96-0323PM) id AA10677; Tue, 11 Nov 1997 
              11:10:46 -0100
Date: Tue, 11 Nov 1997 11:10:45 -0100 (GMT-0100)
From: pedro lopes <[email-masked]>
To: ADF mailing list <[email-masked]>
Subject: Visualisation tools
Resent-Date: Tue, 11 Nov 1997 13:16:47 +0100
Resent-To: [email-masked]

Dear Ole,

I think you can try VIEWKEL from Greg Landrum. The homepage for this
software is http://overlap.chem.cornell.edu:8080/~landrum/yaehmop.html

I've been using it to plot MOs produced by ADF. The program compiled with
little effort in my linux machine. There are two other codes to extract
geometries and vibrational modes but I didn't try yet.

I hope this helps!!

Bye.

Pedro.

#########################################################################

Date: Tue, 11 Nov 1997 13:04:52 +0100
From: Alessandro Bencini <[email-masked]>
Subject: ADF visualization
To: [email-masked]
id NAA25374

Dear All,

we in Firenze have been interfacing MOLDEN to ADF. Up to now the version
3.2 of molden has some routine to plot the orbitals. More will follow. A
interface program is required to read the tape21 file which is available
upon request from myself or [email-masked]. this is a preliminar
release.

Alessandro

#########################################################################

----------------------------------------------------------------
Ole Swang                        Research scientist, Dr. Scient.
SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry
POB 124 Blindern, N-0314 Oslo, Norway.      Phone: +47 2206 7429 
Email: [email-masked]               Fax: +47 2206 7350
URL: http://www.sintef.no/units/chem/6630/ole.html
------------------  ._.. ._ ..___ ._ __..  ---------------------