This command performs a vibrational average of matrix elements in one dimension.
The method of using rays to fit the matrix element is described in
Molec. Phys. 108,1055 (2010).
If the command
has been used to define the
then the vibrationally averaged matrix elements
are written to the file specified there.
Data records used
defines how the average is performed
the ionization potential in eV.
Optional data records used
used in the text written to
the maximum l used in the matrix elements. This can
be used to limit the matrix elements that are used in the vibrational averaging.
Without this record, all matrix elements found in the source files are used.
Examples of use
Vibrational averging example using precalculated dipole matrix elements for BF3