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Date: Thu,  3 Aug 2006 15:57:49 -0700
From: smithdm@whitman.edu
To: smigliore@unimo.it, nwchem-users@emsl.pnl.gov
Subject: Re: I think I solved the puzzle ([NWCHEM] problem with ET
	calculation)
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I'm glad all is well. I'll change the code to print out more decimal 
places for the overlap. If you have the source code I can tell you 
where to change the print format so you can double-check.
  Take care,
Dayle

Quoting smigliore@unimo.it:

> Yes, they are.
> Now I believe I solved the puzzle: for the given values of H(RR), H(PP) and
> H(RP), a change in the 6th decimal digit of the overlap is sufficient to
> appreciably change the resultant |V(RP)|. Consequently, the precision of the
> shown overlap was not sufficient to reproduce the result. Hence, I 
> think (and I
> am sure that this is taken into account in your program) that in the
> computations the precision of the overlap is suitably high to not wrongly
> affect the results for systems with very large H(RR), H(PP) and H(RP).
> Thank you for your support.
> Agostino
>
>
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