Re: [Gabedit-users] problems with constraint optimizations and orca input

[allouche <all...@la...>]

Hello Christian,

>Hello,
>
>I tried to build an Orca input for a constraint optimization. I did this
>via the "Draw Geometry" window, selected the atoms and set them
>"frozen". The then created Orca input showed wrong syntax in several
>points. I have attached the input crated by Gabedit and how it should be
>to be accepted by Orca. It is also not clear to me, why the constraint
>atom coordinates are also put as parameters.
>  
>
You are right. The syntax is not correct for the constraint options.
   
The bug will be fixed in the development version that will appear  very 
soon  with another tool : an isotope distribution calculator.

>An important point is for the constraint, that Orca start atom counting
>at zero, not at one.
>  
>
Yes. This is already taken account in Gabedit. In your input file 
(created by Gabedit) the distance between O and the second H is fixed.
In your second input file the distance between O and the first H is 
fixed.  The result is same.

>It seems, that the parallel version of Orca is not fully supported. 
>
Right. The script created by Gabedit is used only, for run orca with 1 
processor ( as   for other supported computation chemistry packages CCP 
supported by Gabedit).
If you want to run a parallel job, you should write a script for this. 
You can then use your script for run orca (and the others favorite CCP)
from Gabedit.

A.R. Allouche


>For
>this it is necessary to provide the full path of Orca to the execution
>command. If I do this, the cmd-file lacks the pipe to the output file,
>i.e. Orca is only invoked"path_to_orca/orca myfile.inp &", and the
>output is lost.
>
>Christian
>
>
>  
>
>------------------------------------------------------------------------
>
># ================================================================
># Orca input file made in Gabedit
># ================================================================
>!  Opt  VWN5 
>! PrintBasis 6-31G 
>%output
>     print[p_mos] 1
> end #output
>
>* xyz 0   1
> O  -0.257726 -0.227655 -0.112378
> H  {XH2} {YH2} {ZH2}
> H  -0.199570 0.708121 0.220487
>*
>%params 
> XH2  0.457295
> YH2  -0.480466
> ZH2  -0.108109
> end #params
>%geom Constraints
>  {C 1 C}
> end #Constraints
> invertConstraints true
> end #geom
>  
>
>------------------------------------------------------------------------
>
># ================================================================
># Orca input file made in Gabedit
># ================================================================
>!  Opt  VWN5 
>! PrintBasis 6-31G 
>%output
>     print[p_mos] 1
> end #output
>
>%coords
> CTyp xyz
> Charge 0
> Mult     1
>
>pardef
> XH2 = 0.457295;
> YH2 = -0.480466;
> ZH2 = -0.108109;
> end #pardef
>
>coords
> O  -0.257726 -0.227655 -0.112378
> H  {XH2} {YH2} {ZH2}
> H  -0.199570 0.708121 0.220487
>end
>end
>
>%geom Constraints
>  {C 0 C}
> end #Constraints
> invertConstraints true
> end #geom
>  
>
>------------------------------------------------------------------------
>
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>


-- 
Abdul-Rahman ALLOUCHE
Tel : + (33) (0) 472431929
Fax : + (33) (0) 472431507
Email : all...@la...
Web : http://sites.google.com/site/allouchear/