We finally did it and released Version 1.70 with several changes for ECD and VCD handling. We will prepare a manual now and release it in the next weeks. If you need a manual you have to download an older version of SpecDis (1.64 includes an old manual) and thoroughly read the changes in the download section here, a better description will follow.
Update (04/12/17): A manual has been added to the Download Section, furthermore two newly compiled Linux versions that hopefully do have a better performance than the old version. There
are problems with the drawing routines under Linux, to get rid of these the whole algorithm has to be recoded which is currently not possible.
Update (03/26/17): A minor update has been uploaded, support for ORCA 4.X results has been added, sTD results will be loaded now!
Most important change: Due to his manifold and valuable contributions, Prof. Gennaro Pescitelli, University of Pisa, Italy, is now a Coauthor of SpecDis, welcome Rino!
The layout for ECD and VCD has been changed significantly and IR/VCD as well as UV/ECD will be handled now in one tab. Furthermore, a simple peak picking has been added, just left click in the spectrum and select a small range and SpecDis will search the maximum in this range (if there is one). Use right click to determine minima. SpecDis will also calculate the g factor if you check the g factor boxes in the corresponding tabs.
The similarity algorithm has been changed slightly: instead of searching for the best similarity for the loaded CD spectrum, the algorithm will now look for the best enantiomic similarity index, by this a match with the enantiomer is automatically recognized and SpecDis will no longer produce nonsense values.
There are many many more changes, have a look in the download section!
The second year in a row the SpecDis article (see below) in Chirality is one of the journals most cited articles of the year (Link), thank you to all for using SpecDis and making it so popular.
SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software packages like ORCA, Gaussian03, Gaussian09, Gaussian16, Turbomole (escf, ricc2 tested only up to version 6.7), NWChem, ADF 2014, DALTON, or Grimme´s sTDA software (simplified TDDFT).
SpecDis can visualize the computational results and has several possibilities to further process the spectra. Some of the features of SpecDis are:
You can freely download this software, but if you use it for publications please cite SpecDis as:
T. Bruhn, A. Schaumlöffel, Y. Hemberger, G. Pescitelli, SpecDis version 1.70, Berlin, Germany, 2017, http:/specdis-software.jimdo.com.
SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra, T. Bruhn, A. Schaumlöffel, Y. Hemberger, G. Bringmann, Chirality 2013, 25, 243–249.
SpecDis is offered as-is, without any warranty!
For a discussion on suited methods for the calculation of ECD by TDDFT have a look at:
Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra, G. Pescitelli*, T. Bruhn*, Chirality 2016, 28, 466-474.