This section contains information about (progress) of the Frequencies calculation and results.
kountf
An integer counter that keeps track of how many geometric displacements have been carried out to scan the potential energy surface around the equilibrium
nraman
Integer to flag whether or not Raman intensities are computed
numdif
Integer to determine the type of numerical differentiation (of gradients, to get the second derivative): 1=one-sided, 2=two-sided displacements.
disrad
Size of displacements of Cartesian coordinates or bond lengths (in case of displacements in internal coordinates)
disang
Size of displacements of angular coordinates
geocrd
Type (string) of coordinates to displace: CART or ZMAT
atmcrd
ZMAT if a z-matrix structure is available. This determines printed output but does not affect the computation. Compare the variable geocrd
nfree
The number of degrees of freedom
idfree
An array (3,natoms) that stores for each atomic coordinates (Cartesian or internal, depending on geocrd) the number of the (1..nfree) variational freedom it corresponds to. If zero, the coordinate is frozen by constraint.
xyz
Cartesian coordinates of the equilibrium geometry
kmatrix
Connection matrix that defines a Z-matrix
zmatrix
The Z-matrix variable values of the equilibrium geometry
all freedoms
Logical: true if all atomic coordinates are allowed to be displaced, not restricted by constraints.
nr of atoms
The total number of atoms, including dummy's
rigids
Vectors of rigid motion directions, expressed in the atomic coordinates (3,natoms,6)
Dipole previous
The dipole moment of the previous geometry. This is used to compute dipole derivatives by numerical differentiation. The 'previous' geometry is the equilibrium geometry in case of one-sided displacements.
Dipole
The dipole moment corresponding to the current geometry
Dipole derivatives
The matrix of dipole derivatives with respect to atomic displacements
Polbty previous
The polarizability tensor (6 elements, triangular representation) of the 'previous' geometry. See the remarks about the dipole moment
Polbty
The polarizability tensor corresponding to the current geometry
Polbty derivatives
The matrix of derivatives (w.r.t. the atomic coordinates) of the polarizability tensor
Gradients
The energy gradients corresponding to the current geometry
Gradients previous
The energy gradients of the 'previous' geometry. See the remarks about 'previous' dipole moment
Force constants
The matrix of force constants (second derivatives), built up during the frequencies calculation.
xyz displaced
The Cartesian coordinates of the current (displaced) geometry
zmatrix displaced
Internal coordinates of the current (displaced) geometry
Dipole derivatives_CART
Dipole derivatives with respect to Cartesian coordinate changes
Hessian_CART
The Hessian matrix in Cartesian coordinates, computed at the end, when the construction of the 'Force constants' has been completed.
Frequencies
An array with harmonic frequencies.
