From chemistry-request@ccl.net Mon Oct 25 10:02:55 2004
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Date: Mon, 25 Oct 2004 17:14:49 +0200
From: Ramon Crehuet <rcsqtc..at..iiqab.csic.es>
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Dear CCLers,
I am using HyperChem to generate a snapshot file with many structures from a dynamics run. Now I want to minimise each of the structures in the snapshot file. Has anybody done that either via the menu or via a script?
Thanks in advance,

Ramon






From chemistry-request@ccl.net Mon Oct 25 16:47:09 2004
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Date: Mon, 25 Oct 2004 17:59:39 -0400 (EDT)
From: "A. Boufarik" <aboufer2000(at)yahoo.ca>
Subject: Perturbation wave function
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Hi all,
 
Is there any way to define a perturbation in G-03 ? 
 
What I have is in fact a point charge that I'd like to treat as a perturbing electrical field. In the classical treatment (textbooks) of perturbation theory we always rely on a projection over the full set of un-perturbed wavefunction which we don't have (in the standard Hartree Fock approach).
 
Any hints, clues, solutions, ...
 
Thanx all,
 
Boufarik



---------------------------------
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<DIV>Hi all,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Is there any way to define a perturbation in G-03 ? </DIV>
<DIV>&nbsp;</DIV>
<DIV>What I have is in fact a point charge that I'd like to treat as a perturbing electrical field. In the classical treatment (textbooks) of perturbation theory we always rely on a projection over the full set of un-perturbed wavefunction which we don't have (in the standard Hartree Fock approach).</DIV>
<DIV>&nbsp;</DIV>
<DIV>Any hints, clues, solutions, ...</DIV>
<DIV>&nbsp;</DIV>
<DIV>Thanx all,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Boufarik</DIV><p><br><hr size=1>Post your free ad now! <a href="http://ca.personals.yahoo.com/"><b>Yahoo! Canada Personals</b></a><br>
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