Subject: Summary : Orbital Viewer for Jaguar.

From: Kevin Kincaid <[email-masked]>
Date: 17 Jun 99 10:05:17 BST

Hi All!

Below is a summary of the replies to my query re. Orbital Viewers for Jaguar. 

Thanks very much to every one who replied.

Kevin.

-------Summary Starts------------

Kevin,
As long as you're not using any ECP basis sets then I'm pretty sure that
Spartan from Wavefunction can visualize the orbitals from jaguar. My problem
is that I use ECP basis sets, so I'm interested in any responses others might
provide.
thanks,
Davis Reichert

----------------------

Hi: 
 I know a good one for view result from jaguar. The address is the 
 following: 

 http://zarbi.chem.yale.edu/~lim/xchemedit/brochure/overview.html 

 Hope it will help you. 

 Mao Xiang 

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I tried to get more information on this, but so-far no reply.
---------------------

 Dear Kevin 

 Serenasoft - the maker of PCMODEL have such a program 
 it' called orbdraw and runs under WINNT - it's not free though ($200) 

 Check out: http://www.serenasoft.com/orbdraw.html 

 Best wishes 

 Peter 

---------------------

 I know Richard P. Muller from schrodinger has experimented with the 
 molden_format in order to interface Jaguar with molden, but i dont know 
 wether it got to the stage of a working program/script. 
 (e-mail: [email-masked]) 

 Best Regards, 

Gijs Schaftenaar 

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And in reply to this ….
---------------------

Kevin, 

I wrote a Perl file that converts the Jaguar restart file to the .molf 
format. You can find that at http://www.wag.caltech.edu/home/rpm/molden 

I'm also working on a solution that doesn't use Molden, which I've found to be
a bit slow. Right now it's still in development, but I've been using 
Python, in conjunction with the VTK graphics toolkit. If you go to the web 
page http://www.wag.caltech.edu/home/rpm/python you can see some of the 
things I've been working on. The orbital stuff is in 
http://www.wag.caltech.edu/home/rpm/orbitals.html. I believe that all of the
scripts are online. 

If you have trouble with any of this let me know, and I'll be glad to help. 

Rick 

---------------------
molden can be found at : http://www.caos.kun.nl/~schaft/molden/molden.html
---------------------

 Two things of interest... 

 Spartan can display Jaguar orbitals (but not available on Linux). 

 Titan, a new program to be released later this summer, will combine Spartan
and Jaguar. So you will have Spartan's graphical interface (building, set up,
display) + Jaguar's computational engine in a single package. 

 The folks at Schrodinger and Wavefunction can tell you more. 

  -Alan 

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A reply from the folks at Schrodinger …..
--------------------

We are indeed working with Wavefunction, Inc. to co-create the Titan product.
The product is in testing right now and will make its debut at WATOC in London
in about 1.5 months (Aug 2).
 
Would you be attending the WATOC by chance?  If so, do come by the exhibit for
a demo.  Titan is a Windows product, running on PC's running Windows 95/98/NT.
 
Best regards,
Shi-Yi

-----Summary ends------

____________

Kevin Kincaid
[email-masked]
Dublin City University, Ireland

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