Chandra Shekar

10 Questions 10 Answers 0 Followers

Questions related from Chandra Shekar

How to locate the conical intersection of a molecule using Gamess-US program ?

I want to find the conical intersection for H2S molecule in the first two excited states. What all information is required to make the input ?

06 December 2017 2,247 1 View

How to calculate the optical band gap of a molecule using Gaussian 09 ?

How do we define the optical band gap for a molecule ?

04 August 2017 8,197 3 View

What will be the non-BO (non-Born Oppenheimer) effects particularly in the dissociation limits for density functional theory (b3lyp, b97xd, etc) ?

I just want to know the functionals such as b3lyp, b97xd, etc. that we use to study non covalent interactions for small molecules has any non-Born Oppenheimer/non-adiabatic effects.

07 March 2017 6,121 2 View

How to calculate spin-orbit coupling using CASSCF in G09

I am trying to calculate the spin-orbit coupling value for cyclobutadine. Here is my input. # casscf=(2,2,spinorbit)/3-21g But it is stopping at Enter MCSCF program. NO. OF ORBITALS = 44 NO. OF...

18 April 2016 4,291 4 View

Is it possible to calculate the force constant for a molecule ?

Usually we calculate the force constants for bond length, bond angle and dihedral angle. I want to calculate the force constant for entire molecule.

18 September 2015 556 2 View

How to calculate the electron-phonon coupling constant for a molecule (theoretically or experimentally)?

I want to calculate the electron-phonon coupling constant for a molecule (say coronene) i.e., non-metallic systems.

18 September 2015 4,678 3 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).

25 July 2014 6,848 9 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)...

19 July 2014 488 3 View

How to calculate formation energy using DFT?

I want to calculate the formation energy of benzene, naphthalene, coronene. Is it measured in term of per atom (atom-1) ?

22 December 2013 254 13 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 3,077 5 View