Command VibAveN
Comand format
VibAveN
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
FileName
has been used to define the VibAveIdy file,
then the vibrationally averaged matrix elements
are written to the file specified there.
Data records used
-
VibAveNInp
defines how the average is performed
-
IPot,
the ionization potential in eV.
Optional data records used
-
Label,
used in the text written to
PlotData.
-
LMaxK,
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
-
test33
Vibrational averging example using precalculated dipole matrix elements for BF3