Subject: RMS gradient

From: [email-masked]
Date: Tue, 4 Aug 1998 12:40:01 +0000

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?

Much appreciated