TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: evgeniy on April 16, 2008, 02:19:34 PM

Title: Is optimization of one (or two) cartesian component(s) possible ?
Post by: evgeniy on April 16, 2008, 02:19:34 PM

Hello,

I' d like to clarify whether it is yet possible to perform geometry
optimization of only one (or two) Cartesian component (x, y or z),
using relax. The combination

0.0 0.0 0.0 h 0 0 1 (to optimize only z-component)
( posted here http://www.turbo-forum.com/index.php?topic=14.msg17#msg17 )

does not seem to work in the public version of turbomole.  ???