Massimo (Monday, 11 March 2024 17:46)

Hi Torsen,

I have the experimental data only in xy format (nm vs deltaE). Is there a method to convert the xy file to a jasco-ascii file and use the "compare curve" routine of the program?

regards,
Massimo

Dilara (Thursday, 15 February 2024 20:10)

Hi Torsten,

Unfortunately, I am having trouble using the similarity factors tool for my molecule, which has two stereocenters. It produces quite high similarity factors for all four possible conformers (0.92-0.98). I've already tried using various QM methods for TDDFT and also Boltzmann summation. However, the problem occurs with six different molecules rather than just one. Do you have any advice on how to avoid the problem?

Best,
Dilara

Torsten (Wednesday, 11 November 2020 22:42)

Hi Donovon,

I am fine and hope you are fine, too. I think that your problems do occur because of something unusual in your ECD results. The floating-point error often appears when SpecDis is not able to read the rotational strength values correctly. I can have a look if you send me the files.

Donovon (Wednesday, 11 November 2020 19:09)

Hope you're doing well Torsten. I have a problem I wonder if you've run into before. For many of my most recent calculations I have been getting floating point errors, crashing the program, when I attempt to run similarity comparison. Checking UV similarity works fine, but once it hits ECD it give a floating point error and either crashes or gives the pop up to 'continue press ok risking data corruption'. Have you seen this before? Any thoughts on how to avoid it?

Torsten (Friday, 18 September 2020 09:04)

Hi Xiaolu,

a larger sigma gives broader curves, please check the manual and the literature cited there for more details. And of course you are free to use the txt files in any way you want ;)

Best regards,

Torsten

Xiaolu (Tuesday, 15 September 2020 16:11)

Hi Torsten,

i wnat to extract the predict ECD data from the DFT calculation file. i have two questions about this.
first, the sigma is defined as 0.16ev, is there any difference if i choose 0.16 or 0.5 ev? i noticed the value will be different.
second, since the data can be transferred to txt file finally, can i just use the txt file to compare with my experimental data in excel?

thanks and looking forward to your reply.

Minh Van Nguyen (Friday, 10 July 2020 08:30)

Many thanks for your amazing work !

Could you please make a video to show how it work and to help people more easier to using this sofware.

Many thanks again !

Torsten (Wednesday, 24 June 2020 21:26)

Hi Donovon,

not directly, you have to write a script that converts the data to a ir.bil or vcd.bil file, check the manual for details or ask via contact.

Cheers,

Torsten

Donovon (Wednesday, 24 June 2020 17:57)

Hello Torsten,
Is there anyway to read the vibrational spectra output from Grimme's xtb frequency calculations?

Cheers,
Donovon

Torsten (Wednesday, 12 February 2020 13:50)

Hi Lizzie,

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 want).

Torsten

Lizzie (Tuesday, 11 February 2020 13:36)

Hi,

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?

Many thanks.

Torsten (Tuesday, 13 August 2019 15:56)

Hi Mostafa,

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.

Cheers,
Torsten

Mostafa (Monday, 12 August 2019 11:16)

Hii,
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 spectra.
Could you pls help me with this?

Lg,
Mostafa

Torsten (Tuesday, 06 August 2019 12:27)

Hi Ashley,

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.

Torsten

Ashley (Monday, 05 August 2019 17:10)

Hi,

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.

Cheers,
Torsten

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.

Best regards,

felix

Torsten (Wednesday, 05 June 2019 15:51)

Hi Hwang,
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.

Cheers,
Torsten

Hwang (Wednesday, 05 June 2019 10:36)

Hi Torsten,
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?
Thanks.

Torsten (Wednesday, 20 March 2019 20:13)

Hi Dirk,

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)

Hi Habigale,

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 manual.

Torsten

Greg (Tuesday, 13 February 2018 03:28)

Hi,
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.

Any suggestions
Cheers!

Vit Svoboda (Sunday, 26 March 2017 00:08)

Dear Torsten,

thank you for your info.

Best,
Vit

Torsten (Saturday, 25 March 2017 15:33)

Dear Vit,

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.

Best,

Torsten

Vit Svoboda (Saturday, 25 March 2017 11:07)

Dear Torsten,

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.

Best,
Vit

Torsten (Friday, 24 March 2017 12:53)

Vit,

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)

Dear Authors,

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?

Thanks,
Vit

Torsten (Monday, 13 March 2017)

If you have any questions write them here as a commentary, I will try to answer them.