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2.5 Structure and Reactivity

Run Types
Runtype control and strategy parameters
Geometry Optimization
Optim
Branch
Iterations
Hessupd
Converge
Step
DIIS
Externprogram
Inithess
Transition State
Linear Transit
Linear Transit (new branch)
Linear Transit (old branch)
Symmetry in a Linear Transit
Intrinsic Reaction Coordinate
IRC start direction
Forward / Backward IRC paths
Climbing-Image Nudged Elastic Band
Recommendations concerning the NEB method.
Special Features
Initial Hessian
Constrained optimizations, LT (new branch)
Constrained optimizations, LT (old branch), IRC, NEB
Restrained optimizations
Symmetry versus constraints
Frequencies
Analytical Frequencies
Numerical Frequencies
Mobile Block Hessian (MBH)
Thermodynamics
Accuracy
Isotope Shifts of Vibrational Frequencies
Scanning a Range of Frequencies
Smoothing of Gradients
DFTB