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47.5 Scaling of individual coordinates

SCALNM,options

The SCALE option of the SURF program enables a modifaction of the extension of all difference potentials by a common factor. In contrast to that the SCALNM directive allows for the scaling with respect to the individual normal coordinates. This is the recommended choice for potentials dominated by quartic rather than quadratic terms. At most 3N-6 individual scale factors can be provided.

MODE=n
Denotes the normal coordinate to be scaled.
SFAC=value
Scaling factor for mode MODE. The default is 1.0.



molpro@molpro.net 2012-02-11