(fwd) CCSD(T) geometry optimization with xyz coordinates

[Ludger Palm]

Thanks a lot for the quick reply.

Does this mean that geometry optimization for e.g. CCSD is only possible 
using z-matrices?

I tried a nonlinear molecule, methane:

***,methan
memory,20,m
geomtyp=xyz
geometry={angstrom
5
methan
  H    0.000000    0.000000   -1.083658
  C    0.000000    0.000000    0.000000
  H    0.000000    1.021683    0.361219
  H    0.884803   -0.510841    0.361219
  H   -0.884803   -0.510841    0.361219
}
basis=cc-pVTZ
hf
ccsd
optg

and Molpro gave me the message

 Permutation not found: symmetry=           1   i=          28  
label=2px     

bflab:                                                                        
                                                                                
                                    32py    32pz            32py   
32pz        
     33d0    33d2+   33d1-                   51s     51s     51s    
51s     52p
 y    52pz    52py    52pz    52py    52pz    53d0    53d2+   53d1-  
53d0    53
 d2+   53d1-   54f1-   54f0    54f3-   54f2+ 

 ERROR EXIT

"H. -J. Werner" wrote:
> 
> This problem occurs since the program tries to do a numerical optimization
> in 3N coordinates (wich is of course nonsense in this case). It increments
> an x coordinate by some small value, and then the symmetry is reduced, and
> the error occurs. It would certainly work without symmetry, but this would
> be a big wast of time. You should use a z-matrix input which contains in this
> case just one parameter (the bond distance) to be optimized.
> H.-J. Werner
> ----- Forwarded message from Ludger Palm <Ludger.Palm at lrz-muenchen.de> -----
> 
> From: Ludger Palm <Ludger.Palm at lrz-muenchen.de>
> To: molpro-user at stchem.bham.ac.uk
> Subject: CCSD(T) geometry optimization with xyz coordinates
> Date: Thu, 18 Jul 2002 14:02:03 +0200
> Message-Id: <3D36AE3B.20D74571 at lrz-muenchen.de>
> X-Mailer: Mozilla 4.77 [de] (X11; U; Linux 2.4.6 i686)
> Organization: Leibniz-Rechenzentrum
> 
> Dear Molpro users,
> 
> I try to do a geometry optimization of a molecule where the
> geometry is given in xyz coordinates. Here is a little example:
> 
> ***,co
> memory,20,m
> geomtyp=xyz
> geometry={angstrom
> 2
> carbonmonoxide
>  O   0.000000000   0.000000000  -0.569524962
>  C   0.000000000   0.000000000   0.569524962
> }
> basis=cc-pVTZ
> hf
> ccsd
> optg
> 
> Molpro stops the execution during the ccsd geometry optimization
> with the message
> 
>  Permutation not found: symmetry=           1   i=           5
> label=2px
>  bflab:                                  12pz    12pz    12pz    13d0
> 13d2+
>    13d0    13d2+   14f0    14f2+   21s     21s     21s     21s
> 22pz    22pz
>     22pz    23d0    23d2+   23d0    23d2+   24f0    24f2+
> 
>  ERROR EXIT
> 
> What's going on?
> Should Molpro be able to do such a geometry optimization?
> 
> --
> With best regards
> 
> Ludger Palm
> 
>  Dr. Ludger Palm                           | Phone: +(0)89-289-28792
>  Leibniz-Rechenzentrum der                 | Fax:   +(0)89-2809460
>  Bayerischen Akademie der Wissenschaften   | Email: palm at lrz.de
>  - High Performance Computing Group -      |
>  Barer Strasse 21                          |
>  80333 Muenchen                            | WWW: http://www.lrz.de
>  Germany                                   | Hotline: +(0)89-289-28800
> 
> ----- End forwarded message -----
> 
> --
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 4400
> Fax.: (0049) 711 / 685 4442
> e-mail: werner at theochem.uni-stuttgart.de

-- 
With best regards
Mit freundlichen Gruessen

Ludger Palm


 Dr. Ludger Palm                           | Phone: +(0)89-289-28792
 Leibniz-Rechenzentrum der                 | Fax:   +(0)89-2809460     
 Bayerischen Akademie der Wissenschaften   | Email: palm at lrz.de       
 - High Performance Computing Group -      |                           
 Barer Strasse 21                          |                           
 80333 Muenchen                            | WWW: http://www.lrz.de    
 Germany                                   | Hotline: +(0)89-289-28800