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Questions related from Venkatesan Ragavendran
Dear researcher, I wish to learn how to measure a cavity or cavity like arrangements present in an organic molecule. For proteins, many more online websites and softwares were available to...
25 August 2019 7,552 2 View
I optimize single molecule systems in gas phase performing DFT calculations using Gaussian 09 software. In this regard, now I plan to calculate crystal structures, Unit cell of certain systems,...
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Dear all, I am working with powder samples which are synthesized and some were purchased directly. In this regard, I use Gaussian 09 software to find optimized parameters like bond lengths and...
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How can I overcome negative frequencies that occur during Gaussian calculations?.
07 August 2015 9,498 7 View
Dear all, I have recorded Raman spectrum and in that data base line correction has not been done. Can any one be help me in teaching doing base line correction for that data using origin or any...
08 May 2015 1,682 21 View
Dear all, I want to learn about the mulliken charge distribution within the molecule. I am calculating mulliken charges using DFT method using Gaussian 09. In this regard, I need to know about...
31 March 2015 5,727 6 View
What is Gar2ped? how to get it whether it is a free ware or not and kindly give me some suggestion for how to give input to gar2ped and how to get output using it
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I am a Vibrational spectroscopist. I am working with computational vibrational analysis using Gaussian 09 program. Anybody there kindly let me know what is density of states and how to calculate...
17 February 2015 7,878 8 View
I am trying to run gaussian calculation of my compound using ethyl acetate as solvent with b3lyp/6-31g** methodology using Gaussian 09 package version of D.01. The job was not at all running...
28 August 2014 6,647 3 View
I am working with some organic compounds synthesized by me and some purchased. I have taken NMR spectra. How to interpret that NMR spectrum of my compounds? Is there any books or reference...
08 August 2014 5,007 4 View
I am handling the powder samples either purchased or synthesized and I want to know experimentally the structural parameters of the sample. If I go for powder xrd for my sample, can I get those...
01 August 2014 6,663 6 View
