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Purpose
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Calculation of Molecular Structure
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Finding transition states
Contents
Index
Program Relax
Subsections
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
