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

H. -J. Werner werner at theochem.uni-stuttgart.de
Thu Jul 18 13:13:51 BST 2002

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:

 O   0.000000000   0.000000000  -0.569524962
 C   0.000000000   0.000000000   0.569524962

Molpro stops the execution during the ccsd geometry optimization
with the message

 Permutation not found: symmetry=           1   i=           5  
 bflab:                                  12pz    12pz    12pz    13d0   
   13d0    13d2+   14f0    14f2+   21s     21s     21s     21s    
22pz    22pz 
    22pz    23d0    23d2+   23d0    23d2+   24f0    24f2+ 


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

More information about the Molpro-user mailing list