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Questions related from Karthick Thangavel
Dear All, I am trying the calculate the ROA calculations on the isotopically labelled forms of a molecule. For ROA and for the selection of isoptopes, i need to specify the input frequency of...
01 January 2019 9,617 1 View
I am experiencing an error while generating the molecular graph using AIM 2000 Program. When I check from the .sum file, the critical point parameters corresponding to all the covalent bonds are...
08 August 2018 6,878 0 View
In the atoms in molecules calculation, we get molecular graph which represents the bonds or trajectories between the non-bonded atoms. In some cases, the trajectories between the non-bonded atoms...
08 August 2018 957 0 View
In one of ligand molecules, we have Europium atom. Please let me know how the atomic parameters of Europium can be added in autodock.
08 August 2017 6,209 2 View
Dear All, when I optimize the structure without nosymm keyword, the job was terminated with the error "Two-electron integral symmetry is turned on". when I optimized the structure with nosymm...
02 February 2016 826 0 View
I want to install NICplot in windows to calculate non-covalent interactions. Please anyone kindly assist me in this regard.
01 January 2016 5,712 0 View
In the NBO output, it generally gives energies of n→σ* , σ→σ* interactions, etc. But it doesn't give the energies of hydrogen bonding interactions. Why?
09 September 2015 8,021 2 View
Dear All, i have gone through the gaussian nbo tutorials and i tried to find the orbital contributions in homo and lumo energy levels. But when i used $nbo cmo $end in the last line of the...
07 July 2015 9,268 16 View
I have choosen three different dihedral angle coordinates for finding the conformational stability of a molecule. When i try to view gaussian grid plot, it shows the plot like a 2D plot (angle is...
07 July 2015 10,246 2 View
Here i have attached a file which shows the anharmonic correction option available in Gaussian 09W. But i don't know How do we use the option "anharmonic corrections" in Gaussian 09W? hoping to...
05 May 2015 6,874 2 View
05 May 2015 9,039 3 View
I tried to find the potential energy distribution for the attached molecule. Actually, this molecule consists of 32 atoms and it has 34 bonds between the atoms. My doubt is that totally, there are...
02 February 2015 8,686 3 View
i want to calculate the vibrational frequencies with different temperatures of the molecule. Using Gaussian, how can i calculate the above?
09 September 2014 3,970 2 View
I need to build a new molecular group containing number of atoms more than 30. Can you suggest a free download software to build a molecule only by giving chemical formula as input?
08 August 2014 3,782 3 View
I am trying to calculate the polarizability, first hyperpolarizability and second hyperpolarizability values from Gaussian output files. The calculated values of polarizability in two different...
07 July 2014 5,449 4 View
In most of published articles, we may find three different kinds of formulae for determining anisotropic polarizability of molecule. So I need to find the formula which is a correct one from the...
07 July 2014 1,086 3 View
I tried to find the vibrational frequency of a molecule. After 7 hours of process, power was cut-off. So the system is terminated abnormally without the availability of power. I found there is a...
06 June 2014 3,537 1 View
