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53.2 Grid to grid transformations (VGRID)

VGRID,options

For certain applications a finer grid may be needed than generated by the SURF program. In order to avoid the recalculation of the entire PES the VGRID program offers the possibility of a grid to grid transformation. The transformation of polarizability tensor surfaces is not yet supported.


The following options are available:

NGRID=n
This keyword provides the number of grid points as generated by the SURF program, i.e. this is the old number of grid points.
NEWGRID=n
Determines the number of grid points to be used in all subsequent programs. Note that in the subsequent programs the variable NGRID controls the number of grid points. The keyword NEWGRID exists only within the VGRID program.
NDIM=n
Specifies the maximum order of the PES expansion, which shall be transformed. Default: NDIM=3.
DIPOLE=n
In case that dipole surfaces have been computed, these may be transformed to a finer or coarser grid as well. This transformation can be switched off by DIPOLE=0.
NDIMDIP=n
Specifies the maximum order of the dipole surfaces, which shall be transformed. $n$ must be equal or smaller than the corresponding value of NDIM.
INFO=n
INFO=1 provides a list of the values of all relevant program parameters (options).



Next: 53.3 Transformation of the Up: 53 PES TRANSFORMATIONS Previous: 53.1.1 Plotting of 3D   Contents   Index   PDF

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