Re: CCL:AIM critical points analysis
- From: "Nathaniel O.J. Malcolm"
<nmalcolm$at$tripos.com>
- Organization: Tripos UK Ltd.
- Subject: Re: CCL:AIM critical points analysis
- Date: Mon, 30 Jun 2003 09:07:09 -0100 (BST)
L(r) is actually -Laplacian(rho), this may seem a pedantic point but
has very great significance when considering the basins of this
function (rather than simply the critical points).
Noj
>>
>>Hello Segio!
>>
>>These variables mean:
>>
>>Vnuc - The nuclear potential distribution;
>>V - The potential energy density - trace of the stress vector;
>>L(r) - Just the Laplcian of RHO
>>
>>If you use AIMPACK you can find some interesting information on the
>>official site:
>>http://www.chemistry.mcmaster.ca/aimpac/summary/summary.htm
>>
>>
>>> Dear colleagues,
>>>
>>> I am trying to analyse the critical points for a molecule,
>>> but I didn't found the exact meaning of some variables as
>>> L(r), Vnuc(r) and V(r).
>>>
>>> Thank you very much in advance,
>>>
>>> Sergio Galembeck
>>
>>
>>
>>--
>>Best regards,
>> Ivan Fedyanin mailto:octy$at$smtp.ru
>>
>>
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>>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
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--
--------------------------------
Dr. N.O.J. Malcolm
Software Support Scientist
Tripos UK Ltd
nmalcolm$at$tripos.com
Tel +44 (0)1908 650020
Fax +44 (0)1908 650001
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