CTM4XAS 5.2 available may 12
New table with all available spectroscopies.
New options include Clean up, Autoname, Bundle, Batch &
Normalize.
Clean up
If the Clean Up checkbox is selected, all the calculation files are deleted except for the output file (*.o?a) , Info file (*.nfo) and parameters file (*.param) are deleted after the calculation finished. This option is designed to reduce space taken by ascii based text calculation files.
Autoname
When you click Autoname checkbox , the dialog box pops up
where you can select the parameters that you’d like to
include into the output file name. When selected the field
will be highlighted . The output filename will include the
electronic configuration and the parameters selected and
their values
(e.g. Ni2+ 10Dq 1.ora)
Bundle
Output ASCII text files can take a lot of disk space, especially if you perform a lot of calculations. Therefore we offer an option to “bundle”, or compress all calculation files into a binary *.ctm file which saves up to 75% of space. You can toggle between separate and “bundled” files with menu Bundle options.
Batch
With the Batch tab option you can set a series of calculations varying up to three parameters. Just set the limits and the step size of the parameter you are interested in and take a coffee break. When you ‘re back, the series of files named to include all the parameters will be ready for your analysis.
Normalize
When Normalize in the Plotting panel is checked, the intensity of the stick and convoluted spectra is normalized. The integrated intensity is normalised to the number of 3d holes in the ground state, i.e. it is normalised to 2.0 for a 3d8 system and to 2.4 for a linear combination of 60% 3d7 and 40% 3d8, etc. The normalised spectrum is plotted and saved as xy-file.