Subject: Re: CCL:RMS Force and Maximum displacement

From: Laurence Cuffe <[email-masked]>
Date: Thu, 20 Feb 2003 11:41:04 +0000

On 17 Feb 2003, at 15:46, MSc. Alexis Otero Calvi wrote:

>Hello all,
>We are perform the B3LYP calculation for transition metal complex with 6-31G(d) basis set for C, H, P, S and LanL2DZ with ECP for Ni.
>
>The result:
>
>                 Item                     Value     Threshold  Converged?
> Maximum Force                 0.000003     0.000450     YES
> RMS        Force                 0.000001     0.000300     YES
> Maximum Displacement     0.003540     0.001800     NO 
> RMS        Displacement     0.001065     0.001200     YES
> Predicted change in Energy=-2.171072D-08
> Optimization completed on the basis of negligible forces.
>    -- Stationary point found.
>
>How I can solve the problem with the RMS Force and Maximum Displacement convergence.
>
This isn't a problem.
Your molecule has a very shallow minimum hence the 
displacement figures are still quite large, however the forces are 
negligible hence the program decided that it is at a minima.
All the best
Laurence Cuffe
>Alexis