[CPMD-list] regarding transition state calculations with CPMD

[Axel Kohlmeyer]

On Mon, 19 Mar 2007, Nagesh Babu Idupulapati wrote:


dear nagesh,

you already received some pointers in my reply to the 
mail, you (needlessly) sent to me personally.
repeating the same question without offering any
additional incentive for people to answer does not
help a bit. for an explanation, see e.g.:
http://www.catb.org/~esr/faqs/smart-questions.html

NBI> Dear all
NBI> 
NBI> Can anybody please let me know if I can request a transition state  
NBI> search using CPMD program for a reaction if I have the optimum  
NBI> geometries of reactant and product.

please take a piece of paper and a pen and write down 100 times:

CPMD is not Gaussian.

...and then have another look into the manual and read through 
the messages on the cpmd mailing list i pointed out to you (and
the papers quoted therein), try it out and get back to us in 
case you run into trouble.

cheers,
  axel.

NBI> 
NBI> Regards
NBI> 
NBI> Nagesh.
NBI> 
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NBI> CPMD-list at cpmd.org
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NBI> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.