Subject: Re: CCL:RMS gradient

From: "Hans Joergen Aa. Jensen" <[email-masked]>
Date: Wed, 05 Aug 1998 12:07:58 +0200

[email-masked] wrote:
> 
> Hi everyoone,
> Just a quick question,
> When performing geomtry optimisations via GAMESS
> (semi-empirical/ab-initio), the RMS gradient gradually decreases as
> the calculation progresses, however even though the equilibrium
> geometry is eventually located, the RMS gradient every so often
> 'jumps up'.
> Can anyone enlighten me as to why this occurs?
> 

Hi, if you walk down a hillside you will in some cases observe
that it at one point is fairly steep, a little further down
it is less steep (smaller gradient), then it becomes more steep
again (larger gradient) and you have been walking downhill all
the time!

   -- Hans Joergen.