Dwaipayan Chakraborty

3 Questions 5 Answers 0 Followers

Questions related from Dwaipayan Chakraborty

How to calculate the current-voltage relationship by Transiesta module in SIESTA-4.1-b4 version?

Hi, I am new in SIESTA and using version 4.1-b4 for the transiesta calculation. But the following the tutorial videos, manual and examples the calculations are not getting completed properly...

01 January 2020 8,317 3 View

How to simulate emissions spectra?

I want to calculate and visualise (the intensity vs wavelength curve) the emission spectra (fluorescence) of a molecule theoretically. Can Gaussian do that? Or any other software?

12 December 2019 2,210 4 View

Is NBasis and no of Molecular orbitals in a Gaussian calculation need to be same?

Should the no of atomic orbital coefficients for a molecular orbital (NBasis) and total no of MOs for a system in a Gaussian calculation be the same?

06 June 2018 8,096 11 View