SpecDis - A tool to compare calculated and experimental (chir)optical spectra
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Notice

 

 Due to many personal changes I no longer have the time for any development or support for SpecDis. I will keep an eye on the page here and try to answer question but usually it will need some time, sorry.

 

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.


SpecDis 1.71

developed by T. Bruhn

 

with contributions from:

G. Pescitelli, University of Pisa

A. Schaumlöffel

Y. Hemberger

 

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