22 Questions 66 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...
08 August 2019 864 3 View
Dear Researchers, I have prepared an organic molecule combined with a dye. When it is experimentally exposed to sunlight (Visible or UV), what could be its stability or dissociation. I wish to...
05 May 2019 8,137 4 View
Dear Researchers, I am trying to find how a metal atom interacts with an organic ligand taken and to find its applications towards metal sensing. In this regard, can anyone tell me the different...
04 April 2019 2,233 3 View
May I request any of our research gate mates to tell me the details about the Crystal 09 and Materials studio softwares which are required to calculate material properties? Give me the detail...
06 June 2018 9,294 0 View
Dear all, I tried to run Gaussian calculation for Graphene layer from the test file and have successfully optimized it. While I try to calculate the frequencies and other orbital analysis...
05 May 2018 10,088 1 View
Dear all, I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase. My question is that PBC calculations meant for crystal...
05 May 2018 8,115 1 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...
08 August 2016 3,334 10 View
Dear all, I am using a serial version of Gaussian 09 in my institution. In this regard, I want to share multiple processors for my optimization, when I am trying to do so while submitting the job...
07 July 2016 6,534 1 View
Hi all, I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again...
07 July 2016 7,920 4 View
How can I overcome negative frequencies that occur during Gaussian calculations?.
08 August 2015 3,881 4 View
Can anyone kindly explain what is molecular electrostatic potential (MEP & MESP) and how to calculate them using Gaussian. What do they reflect in a molecule's environment?
03 March 2015 9,718 5 View
Which software helps us to do the same?
03 March 2015 8,374 11 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...
02 February 2015 383 9 View
Can anyone suggest me some jounals which related acoustical studies of some organic compounds with the spectroscopic vibrational studies.
11 November 2014 6,848 0 View
Can anyone explain me with examples and interpretations about the MEP and MESP calculations?
11 November 2014 7,542 5 View
Kindly suggest me some of the books which can be used for assigning vibrational properties of a molecule.
08 August 2014 860 1 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 9,360 6 View
08 August 2014 1,672 5 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...
08 August 2014 4,825 7 View
I am trying to run NMR gaussian calculation of my compound using Deuterated Chloroform as solvent with b3lyp/6-31g** methodology using Gaussian 09 package version of D.01. The job was not at all...
08 August 2014 9,923 5 View
Can anyone kindly suggest a software which helps us to find space group of a molecule. I am working with gaussian and we want to start writing input of a molecule by considering its symmetry alone...
08 August 2014 8,970 4 View
I am doing experimental works using ultrasonic interferrometer to calculate parameters like interaction energy, viscosity, velocity, etc., by using 5Mhz interferrometer. Can we use gaussian to...
07 July 2014 563 3 View
