[CHM 331] Fwd: Re: variational prob

[Andrew J. Pounds]

-------- Original Message --------
Subject: 	Re: variational prob
Date: 	Sun, 20 Oct 2013 08:33:53 -0400
From: 	Andrew J. Pounds <pounds_aj at mercer.edu>
Reply-To: 	pounds_aj at mercer.edu
To: 	Connor Gregory Holt <Connor.Gregory.Holt at live.mercer.edu>



The energies of the trial functions should be getting "more negative" as
they approach the true value -- which itself has a negative value and
should be the "most negative" of your collection.

On 10/20/13 02:09, Connor Gregory Holt wrote:
> When looking at the energies of the optimized variational functions, are they approaching the exact energy from above when you look at the absolute value of the energy calculated? I am getting expressions that look almost identical to the exact ground state energy of Hydrogen, but if I don't take the absolute value, they are technically approaching the exact energy from below (since the energies are negative). This is confusing me a little.
>
> Thank you, Dr. Pounds. Hope you're having a nice weekend.
>
> Connor.


-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj



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