Subject: interation energy between molecule and probe

From: Mirco Meniconi <>
Date: Thu, 5 Apr 2001 11:19:48 +0200

Hi all,
I need to calculate with semiempirical or ab initio methods the interaction
energy between a molecule and an array of probes ( like O, H2O, NH3 ecc.).
with which software can I do this?
thanks

---

From: Gerd Raether <[email-masked]>
Date: Thu, 5 Apr 2001 16:59:20 +0200

Dear Mr. Meniconi,

   Date: Thu, 5 Apr 2001 11:19:48 +0200
   From: Mirco Meniconi <>

you can use Jaguar - check out www.schrodinger.com.
Jaguar is know for fast calculations, which seems what you need if you
want to run a bunch of jobs with different probes. With Jaguar you can
also get mopac if you want to use semiempirical methods.
Depending where and in what kind of institution you are working
you will find contact addresses at www.schrodinger.com.

If you have any more questions, feel free to contact also me. We develop
and distribute Schrödingers Software in Europe.

Thanks,

Gerd Räther

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