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Section VIBRATIONAL_ANALYSIS

Index of all sections. This section is located at __ROOT__%VIBRATIONAL_ANALYSIS.

Section to setup parameters to perform a Normal Modes analysis. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

DX
Specify the increment to be used to construct the HESSIAN with finite difference method
This optional keyword expects a real. Default value: 1.0000000000000000E-02
NPROC_REP
Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency
This optional keyword expects an integer. Default value: 1
FULLY_PERIODIC
Avoids to clean rotations from the Hessian matrix.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
INTENSITIES
Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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