Program Relax

- Purpose
- Optimization of General Coordinates
- Force Constant Update Algorithms
- Definition of Internal Coordinates
- Structure Optimizations Using Internal Coordinates
- Structure Optimization in Cartesian Coordinates
- Optimization of Basis Sets (SCF only)
- Simultaneous Optimization of Basis Set and Structure
- Optimization of Structure and a Global Scaling Factor
- Conversion from Internal to Cartesian Coordinates
- Conversion of Cartesian Coordinates, Gradients and Force Constants to Internals
- The m-Matrix
- Initialization of Force Constant Matrices
- Look at Results

TURBOMOLE M