19 Questions 68 Answers 0 Followers
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 7,670 2 View
Dear Researchers, While running UV calculations with Gaussian 09, sometimes it gives Excited state 1, Excited state 2,... and so on. But experimentally what I observe is a single absorption...
20 April 2019 1,842 3 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,...
28 May 2018 6,656 9 View
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...
02 August 2016 766 10 View
Dear all, I work with crystal containing potassium and bromine atoms. I have tried with B3lyp, B3p86, cam-b3lyp like methods with many basis sets. But the gaussian is not running showing error. I...
29 July 2016 7,379 5 View
Dear all, I am working on benzoyl chlorides with double methoxy substituents. I have tried PES scan with two dihedrals possible for rotation individually and simultaneous scan of both of them....
10 July 2016 1,569 14 View
Dear all, I need some reference papers or books which will be usefull in identifying the original or natural bond lengths of molecules like CC, CH, OH, CN, OCL, et., Thank you all.
05 January 2016 5,454 4 View
How can I overcome negative frequencies that occur during Gaussian calculations?.
07 August 2015 9,556 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 1,735 21 View
Dear all, Can anyone kindly suggest me the structure of WO3 in any of its phases having oxygen deficiency in format suitable for simulation with Gaussian. Thank you.
04 May 2015 8,121 2 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 5,778 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
05 March 2015 7,692 2 View
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 7,943 8 View
I am working with Vibrational studies of poly atomic molecules. How does microwave spectrum helps in getting sturctural parameters like Bond length and bond angles?
10 November 2014 1,737 2 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 6,704 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 5,064 4 View
I am working with some metal complexes having elements like barium and tungsten. I have optimized them using lanl2dz basis set at hf level and have calculated homo-lumo energy gap. The gap was...
07 August 2014 6,822 8 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 6,730 6 View
This is relevant to optimizing small metal complexes. I have tried with many but nothing works except Lanl2dz. Give me suggestions.
22 July 2014 1,688 3 View
