FREQUENCIES

NAME
FREQUENCIES - Compute harmonic frequencies of the system. All atoms (solute and solvent) are included in the dynamical computation.

SYNOPSIS

 
  FREQUENCIES
     ...
  END

DESCRIPTION
The following subcommands may be specified within FREQUENCIES:

dist_max, no_step, print

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dist_max    hdist   
The differential increment (in Å) for numerical computation of the dynamical matrix. The default is 0.03 Å, which is OK for most systems and force fields.

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no_step    steps   
Order of Chebyshev polynomial for numerical computation of the dynamical matrix. The default is 6 which is OK for most systems and force fields

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print OPEN   filename
Write frequencies and eigenvectors to file filename. If not specified frequencies are written to the main output file.

EXAMPLES

 
FREQUENCIES 
  print OPEN  myfreq.out
END