Torsten (Wednesday, 12 February 2020 13:50)
a comparison of experimental spectra is not possible in version 1.71. Only in the development version it is possible to compare exp spectra (not only two but due to a batch system as much as you
Lizzie (Tuesday, 11 February 2020 13:36)
I am trying to get the similarity factors for two experimental CD spectra - for two different casting methods. I have successfully loaded the two spectra into SpecDis 1.71 but when I go to Tools and
Similarity Factor, nothing happens. How can I resolve this?
Torsten (Tuesday, 13 August 2019 15:56)
you have to use bil files (see Manual) otherwise SpecDis cannot read the spectra this might be your problem. Without knowing your files I cannot say anything more.
Mostafa (Monday, 12 August 2019 11:16)
I have using specdis 1.71 to extract and sum my ECD spectra, however I get error of floating point devision by zero. How should I solve it? I can see the weights calculated in the software but no
Could you pls help me with this?
Torsten (Tuesday, 06 August 2019 12:27)
please check the calculation, did Gaussian produce IR and VCD data? If so, contact me via the Contact page, I have to check your log file to find the problem.
Ashley (Monday, 05 August 2019 17:10)
I am trying to use SpecDis to open a guassian log file and view a VCD spectrum. I made sure to include the VCD keyword in the gaussian input file, but all of the tbas in the program window remain
blank. What could cause this?
Torsten (Sunday, 23 June 2019 21:16)
It looks like you have done everything correctly, please write me over the contact page, I will answer by email and ask for more details.
felix torres (Friday, 21 June 2019 12:36)
Dear Sir or Madam,
I am currently using SpecDis 1.71. I wanted to sum 2 ECD accordingly to their respective weight, but all I got is a flat line ecd spectrum.
I can display each spectrum individually and I see the boltzmann populations in the summing pop-up window. Furthermore they are consistent with when I calculate them by hand.
Is there a step I missed at some point? i can not find anything in the manual.
Torsten (Wednesday, 05 June 2019 15:51)
a new window should open when you click on the similarity tool. Here you can select the range, shift, and band width values and start the similarity calculation. If you need more help please contact
me via the contact page and I will try to help by email.
Hwang (Wednesday, 05 June 2019 10:36)
I want to calculate ESI value (or similarity factor) comparing experimental CD spectrum of my compound with the calculated CD spectrum. But I don't know how to get the value. There's no answer when I
click "tools -> similarity factors". I only can see the scaling factors. Can you explain a little more details about getting ESI values?
Torsten (Wednesday, 20 March 2019 20:13)
check the bil file format, simple ASCII file with wavenumbers and rotational strength values. Details can be found in the manual. If you have problems send me an email via the contact form and I will
have a look.
Dirk (Wednesday, 20 March 2019 14:34)
I would like to perform similarity analysis between calc. and comp. VCD spectra.
The latter calculations are performed with TURBOMOLE (V7.3), which creates an extra file containing all informations about the IR normal modes and their rotational strength in VCD spectra. Now, an
import options for TURBOMOLE output is missing. Is there a simple generic format by which one can import these data into your program ?
Thanks a lot in advance !
Torsten (Saturday, 22 December 2018 21:13)
make sure that you use the same energies as Gaussview 6.0 and that you do not use multiple inputs. The extratct heat tool simply reads the last energy found in an archive block, if there is more than
one energy SpecDis usually gives a short notification. This also happen in opt freq jobs, in this case two calculations are started and you will get two different energies due to different grid
settings in optimization and frequency calculations.
You can contact me via contact and I can have a closer look to your inputs and where your problems come from, but in the end it is your responsibility to use the energies you want and need.
habigale (Friday, 21 December 2018 16:49)
I am using the SPECDIS 1.71 to sum ECD spectrum. The log files were calculated in Gaussian 16. While the heats obtained by the 'Tools/extract heat' were different from those from Gaussview6.0. So the
ECD spectrum summed by those two programs were different. Please pay attention to it.
Torsten (Tuesday, 13 February 2018 09:22)
Drag&Drop works only for the first spectrum, if you want to compare different spectra use the 'Compare with' Menu. To compare with more than one spectrum you have to use multiplot, check also the
Greg (Tuesday, 13 February 2018 03:28)
I am having problems displaying multiple VCD spectra. I drag one across , then I select the multiplot checkbox and then drag another vcd file. I am using Gaussian 09 log file.
Vit Svoboda (Sunday, 26 March 2017 00:08)
thank you for your info.
Torsten (Saturday, 25 March 2017 15:33)
SpecDis 1.70 has been released before ORCA 4.0 has been released, so there is currently no support for it. However, the only 'problem' is the sTDDFT approach and there will be a minor update soon so
that sTD with ORCA is supported, too.
Vit Svoboda (Saturday, 25 March 2017 11:07)
I am using Orca 4.0 and I did TDDFT with sTDDFT option to calculated ECD spectrum. I tried drag&drop, but it did not work.
Torsten (Friday, 24 March 2017 12:53)
which version of ORCA did you use and what kind of calculation (MRCI, TDDFT etc ) ? Usually you simply use drag&drop and SpecDis should show the results...
Vit Svoboda (Friday, 24 March 2017 11:06)
I have question regarding usage of out-file from Orca calculation. It seems that nothing happens. Can you guide me such I will be able to resolve this problem?
Torsten (Monday, 13 March 2017)
If you have any questions write them here as a commentary, I will try to answer them.