Somnath Sengupta

6 Questions 4 Answers 0 Followers

Questions related from Somnath Sengupta

How can I obtain Leenard-Jones non-bonding parameters for Ti4+?

I want to run a classical molecular dynamics simulation of Ti4+ in aqueous solution. However, I am unable to find the sigma and epsilon parameters for Ti4+ from literature.

12 December 2024 7,186 1 View

Why does relative energy of conformers change when dispersion corrections are included during DFT calculations?

During conformational analysis of 18crown6, it was observed that the conformer with S6 symmetry was having the lowest energy when dispersion correction was not included. However, upon addition of...

15 February 2022 1,536 3 View

Is it justifiable to use BP86 functional for studying intermolecular interactions like hydrogen bond?

My question is about the accuracy of DFT based methods in characterising hydrogen bonding. Whether accuracy increases as we go up the Jacob's ladder of DFT functionals?

03 May 2021 7,983 6 View

How to calculate the free energy change for a reaction involving liquid-liquid interface using DFT?

Consider a reaction taking place across interface of two immiscible liquids like water and Chloroform : A-(aqueous) + B(organic)= C(organic) + D-(aqueous). Can we use COSMO to separately calculate...

18 January 2021 436 0 View

Is it justified to compare the free energy change of two reactions and conclude one is more favourable than the other?

Suppose we consider the binding of a ligand L to a metal M, M+L=ML and M+2L=ML2 . We compute the Gibbs free energy change for two reaction using DFT. But can we compare this two free energies to...

13 January 2021 6,401 4 View

What is the cause of error in Cholesky inversion of numerical overlap in orca?

I am trying to perform geometry optimization of a Yttrium compound with orca 4.2.1 using the following: !BP86 ZORA ZORA-def2-TZVP SARC/J TightOpt D3BJ RIJCOSX TIGHTSCF KDIIS GRID7 NOFINALGRID...

10 September 2020 1,921 3 View