TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: golden on March 21, 2012, 11:43:35 PM

Title: how to do optimization with out symmetry
Post by: golden on March 21, 2012, 11:43:35 PM

Hi All,
1)  how can I do a optimization of the molecule without symmetry?

  even if I do not select any symmetry through define program, in the control file it say that it has "C1" symmetry. Is this ok or is it equal to " No symmetry" ?


2) when I want to do an optimization I only do , ridft calculation. What is the option of " relax program"  ?  do I need to do a relax calculation as well? As I understood I only need to ridft as relax is already apart of it, please correct me if I am wrong.


Thank you very much in advance.

Title: Re: how to do optimization with out symmetry
Post by: antti_karttunen on March 22, 2012, 08:05:50 AM

Hi,

1) Using point group C1 equals to a geometry optimization without any symmetry constraints
2) For optimizations you should use the jobex script. The script runs ridft-rdgrad-statpt in a loop until the convergence. The manual has a really detailed description and Cosmologic has a nice tutorial available on their webpage, as well.

Antti