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Structure Optimizations using the
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Contents
Index
Calculation of Molecular Structure and
Ab Initio
Molecular Dynamics
Structure Optimizations
Subsections
Structure Optimizations using the J
OBEX
Script
Options
Output
Program S
TATPT
General Information
Hessian matrix
Finding Minima
Finding transition states
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
Force Field Calculations
Purpose
How to Perform a U
FF
Calculation
The U
FF
implementation
Molecular Dynamics Calculations
Counterpoise-Corrections using the J
OBBSSE
Script
Options
Output
TURBOMOLE
