TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: andy on February 04, 2013, 10:34:29 AM

Title: canʼt generate internal coordinates with iaut
Post by: andy on February 04, 2013, 10:34:29 AM

Hello,

I have optimised the geometry of my structure and now want to do the Analysis of Normal Modes in Terms of Internal Coordinates. The structure has the C3 symmetry, but I have optimised it as C1. When I run define and want to generate internal coordinates (not redundant internal coordinates) on the optimised structure with iaut, instead of 105 coordinates I get just 45. When I terminate the geometry input section with *, there is a message that I donʼt have enough coordinates defined and if I want to turn to cartesian coordinates. But the analysis with aoforce will not run if I donʼt have internal coordinates. I use Turbomole V6.2.
I will be very thankful for any suggestions how to obtain the internal coordinates for my structure.

Andy