Chandra Shekar

14 Questions 17 Answers 0 Followers

Questions related from Chandra Shekar

How to find the optimized geometry obtained from the guassian 09 is the minimum energy geometry without calculating the vibrational frequencies ?

Is there a way by which we can know the optimized geometry of a molecule is local minima without actually performing the frequency calculations. I just want to know is there any alternative way...

07 July 2017 9,926 1 View

What is the difference between graphene and graphene nanowalls ?

Is graphene nanowall is different from graphene ?

05 May 2016 1,622 2 View

How to calculate total charge transfer between surface and molecule using Bader Analysis ?

I generated cube files for (a) Surface (b) Molecule and (c) Surface + Molecule. Forumula: Charge Transfer = Bader Charge of (c) - Bader Charge of (a) - Bader Charge of (b). But it gives change...

02 February 2016 2,265 8 View

How to calculate the energy levels for acetylene using Huckel Molecular orbital Theory ?

I just want to know how one can use huckel MO theory for acetylene (2 pi bonds~4 electrons).

07 July 2014 8,280 10 View

How to calculate dynamic dielectric constant for a particular concentration of solution?

I optimized a molecule in a specific concentration of solvent (methanol) with dielectric constant (eps)=68.0 (from experiment) using G09. But for doing a frequency calculation it requires eps(inf)...

07 July 2014 7,609 3 View

How to optimize a molecule in a specific concentrated solvent using gaussian g09?

I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in...

06 June 2014 5,630 2 View

How can you calculate the dielectric constant for 1:3 ratio (methanol:water) solvent?

I want to use a dielectric constant of a specific concentration of solvent to optimize a molecule in gaussian g09

06 June 2014 5,160 2 View

How to calculate the bond polarizability in a molecule?

I want to calculate the value of polarizability of the bond in the presence and absence of external field for a molecule

12 December 2013 6,457 10 View

How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?

I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene

12 December 2013 581 10 View

How to differentiate polarizability of a sp bond compare with sp2 bond?

Is there any technique or property by which I can distinguish sp and sp2 bonds theoretically?

12 December 2013 7,446 2 View

Which molecular dynamics technique gives the interaction of small molecules?

I want to study the interaction of non covalent interaction of amino acid and naphthalene.

12 December 2013 6,573 5 View

How to differentiate different isomers based on any theory?

I want to find the properties of different isomers using dft.

10 October 2013 9,933 3 View

Can we report the molecular orbitals with homo-20, homo-34 etc.?

I want to show the overlap orbitals between two molecules (pi-pi) interacting with each other. I got overlap orbitals at homo-15, homo-20, homo-45 etc.

10 October 2013 2,381 6 View

What is the relationship between the basis set, cpu time and memory for DFT calculations?

I am keen to know how to calculate the time required for, say 100 atoms for a given basis set, number of processors and the memory using DFT in Gaussian.

09 September 2013 9,266 3 View