CPP problem (fwd)

[H.-J. Werner]

Yes, this is a bug which is fixed in the upcoming new version. It is
still not possible to compute analyical gradients with cpps, but the
new version will compute the gradients numerically, at least for simple
cases with just one cpp card. I am sorry, but there will be no
fix any more for 2000.1, and so the only way at present is be do
try to use the (undocumented) 'MINIMIZE" procedure, something like

eold=0
do iter=1,20
int,...
cpp,...
hf
it(iter)=iter
eopt=energy
e(iter)=energy
delte(iter)=energy-eold
eold=energy
minimize,eopt,r,theta     !optimize eopt with respect to variables r, theta
econv(iter)=optconv
if(optconv.lt.1.d-4) goto table
enddo
table,it,e,delte,econv


But no guarantee that it converges... This is an undocumented feature!!
H.-J. Werner
> 
> Hi,
> 
> It seems that calculations including CPP (core polarization potential)
> for Stuttgart/Dresden ECPs can be performed only for single-points
> - when I try to do geometry optimization, only first point is
> calculated with CPP, and for other steps I am getting energy without CPP.
> 
> Is where any ways to do opt with CPP?
> 
> -- 
> Best regards,
>  Qadir Timerghazin                       mailto:q_timerg at alcor.concordia.ca
> 
> ****************************************************************************
> Qadir K. Timerghazin                 * Kadyr K. Timergazine
> Centre for Research                  * Centre de Recherche en
> in Molecular Modeling                * de Modélisation Moléculaire
>                                      *
> Concordia University                 * Université Concordia
> 1455 De Maisonneuve Blvd St. West,   * 1455 Bvd De Maisonneuve Ouest
> Montreal, Quebec,                    * Montréal, Québec,
> CANADA H3G 1M8                       * CANADA H3G 1M8
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> 
> 


--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de