Mr. Dioumaev,

May be you have reflected in mind "TeleSpec IR Simulator"?!.

If "yes", so it is in:

1. http://www2.chemie.uni-erlangen.de/services/telespec/simuframe/index.html

Really it allows to draw 2D or 3D molecule and to simulate fast an IR spectrum on-line producing *.jdx file, however it is based on quantum chemistry.

Details have in:http://www2.chemie.uni-erlangen.de/services/dissonline/data/dissertation/Jan_Schuur/html/PROMOgesamt-08.html#P1996_252005

You should bear in mind, however, that: (i) there is not suitable geometry optimization; (ii) your data are not reproducible, because of computation depends of initial state or how you have drawn your molecule; it can be cis/trans-, diferrent conformations and the fourth; (iii) your computation is in gas-phase only; (iv) you cannot compute ensembles of interacting molecules.

An example of useful computational chemistry products, nevertheless commercial ones, are "Gaussian" and "GausView" (www.gaussian.com). The price is relatively high only for the first license. The next updating is at significantly reduced prices, because of you have purcased only updating program sets.

But: (a) It provides all available from old to lastly developed theories in quantum chemistry, allowing you to obtain particularly, frequencies at high accurately, optimizing geometry in different phases and states, T, P, isotopes, not only of an isolated molecules, but molecular ensembles;

(b) despite numerous quantum chemical theories, there have significant amounts of computed examples in the literature. So that to compute frequencies of small molecule, and not only, is become a routine task using tabulated scaling factors at high level of accuracy. Furthermore fully publishable;

(c) To prepare an input file for Gaussian of small molecule, using GaussView takes not more than 5 mins. This depends how fast you can draw your 3D molecule. As new customer you need not more than few hours to learn it, because "GaussView" have manual with illustrations to all steps. It has also set of molecular templates. Even in "Researchgate" have lot questions and answers of such as technical character;

(d) You can used as input, coordinates of your molecules from other experiments such as X-ray diffraction, 3D NMR and/or files prepared by other 2D/3D programs. "CaussView" can convert *.pdb, *.ent, *.cif, *.mol, *.mol2 and more;

(e) The programs operate under Win, and are fast for installation and operation; they do not require significant computer skills and any programming languages. Small molecules you can easy run on your personal notebook, relatively fast and most important, you receive valuable and meaningful theoretical information about your system fully reproducible. The last allows you to confirm and/or to develop given hypothesis and/or concepts as well as to present new ones in your field, which can be confirmed/developed by other researchers worldwide. The operation with Gaussian is significantly faster and easier than many other, good really, free of charge quantum chemical packages, having, however, complex and time consuming process for imput-file preparation. Some of them even need programming knowledge.

Purchasing a Gaussian license, for example, you have an almost universal software package allowing you to predict optical, non-linear optical properties, magnetic properties, structural data, thermodynamics, kinetics and s.o. of isolated molecules and/or ensembles, even macromolecules. Description to each of theoretical levels you can find, in fact, in numerouse papers, books, textbooks, and/or monographs.

Dear Bojidarka,

Thank you very much for your detailed consultation.

Yes, I understand that Gaussian package should help but I was hoping for something simpler and cheaper, and I'll surely have a look at the "TeleSpec IR Simulator" that you mention. Special thanks for the latter.

Best regards,

Andrei

P.S. The "TeleSpec IR Simulator" mentioned above seems exactly what I've been looking for ... Unfortunately, the projects seems to be abandoned: the online webpage is present but responds with a "server error" to a request to run their own "demo" (or any other simple molecule simulation), and the webpage of the group, which has created the soft, looks as if their Professor retired. Besides there are complains on the Internet that the webpage is non-functional (https://answers.yahoo.com/question/index?qid=20120412114102AAwYJ8O) as far back as 3 years.

A big pity for me if the project is completely dead.  BTW, does anyone tried to use this soft  recently

Hi, does the TeleSpec IR software still work? I tried today and experienced errors.

How can I convert the y axis epsilon unite to absorbance unit when using Gaussian program for uv-vis spectral

And how can I convert to T% in y axis for IR spectra

C

How small is small? Have you checked the Hitran database?

Dear Andrei K Dioumaev,

Free and open source software (FOSS), the unifying theme of open source software licenses is that they allow users to use, modify, and distribute software without significant restrictions.

Diffusion quantum Monte Carlo to study and analyze vibration configuration interaction can be most important idea here. I think Software which can be best to use for simulation be "TeleSpec IR Simulator". Simulator can allow to draw 2D or 3D molecule and to simulate fast an IR spectrum.

Use the reference for IR modeling software:

Ponder, J. W. TINKER - Software Tools for Molecular Design (version 6), http://dasher.wustl.edu/tinker. 2014.

Ashish

Dear Andrei K Dioumaev,

Free and open source software (FOSS), the unifying theme of open source software licenses is that they allow users to use, modify, and distribute software without significant restrictions.

Diffusion quantum Monte Carlo to study and analyze vibration configuration interaction can be most important idea here. I think Software which can be best to use for simulation be "TeleSpec IR Simulator". Simulator can allow to draw 2D or 3D molecule and to simulate fast an IR spectrum.

Use the reference for IR modeling software:

Ponder, J. W. TINKER - Software Tools for Molecular Design (version 6), http://dasher.wustl.edu/tinker. 2014.

Ashish