New Version! 1.71

Version 1.71 brings an important bug fix! The automatic conversion of calculations to bil files produced wrong rotational strengths for ORCA 4.x outputs, this has been corrected, please carefully check your results if you are an ORCA user! This bug did not occur in other parts of the code.

 

Another issue that has been solved are the delays that especially occured under linux, the drwaing algorithm has been recoded completely and the performance should be much better now.Keep me informed if there are still problems.

 

Due to the bug in the extraction tool for ORCA this new version has been uploaded quite fast, the wavenumber algorithms for ECD/UV have not been checked intensively, please be cautious with the results and send a message if you observe any problems.

 

 

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.

 

 

Features

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:

  • compare calculated ECD/UV, ORD, or VCD/IR spectra directly with experimental data (up to 5 curves)
  • Gauss and Lorentz curve generation
  • provide an enantiomeric ECD/VCD spectrum
  • applying a "UV shift" or a scaling factor for VCD/IR
  • arithmetic or Boltzmann weighted summation of spectra
  • determining a similarity factor
  • plot spectra with gnuplot in a "what you see is what you get" manner
  • export spectral curves as *.xy files that can be processed with other software like Excel or Origin
  • plot UV and CD traces of HPLC runs
  • automatic extraction of heats of formation and spectral data from output files
  • preliminary handling of ORD calculations with Gaussian03 and Gaussian09
  • Boltzmann weighting of ORD values
  • Similarity Factors for ECD/UV and VCD/IR spectra

 

 

Infos

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 1.71, Berlin, Germany, 2017, http:/specdis-software.jimdo.com.

 

and/or:

 

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.