TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: janwahl on August 27, 2009, 04:45:43 PM

Title: cant find all internal coordinates
Post by: janwahl on August 27, 2009, 04:45:43 PM

Hell, im goint to do a geometry optimization with exited states on S1. my problem is now that i have 64 atoms and only find 111 internal coordinates.
So , some hints to find all? i tried to define manually but i didnt work for all coodinates.

Jan

Title: Re: cant find all internal coordinates
Post by: Arnim on August 31, 2009, 03:27:47 PM

Hi,

you could try to create a different set of redundant internal by adding
$redund_inp
  metric 1
to the control file and running 'ired' in define again.
For metric values from -3 to 3 are possible.

Another idea could be to go in the 'iaut' submenu and define bonds between
some more distant atoms to get a sufficient set of internals.

Cheers,
Arnim

Title: Re: cant find all internal coordinates
Post by: janwahl on September 07, 2009, 12:36:25 PM

problem solved