Dwaipayan Chakraborty

3 Questions 4 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...

16 January 2020 7,145 3 View

Do anyone have the DUSHIN program for reorganization energy calculation by NM method?

I need to calculate the reorganization energy by the NM method. I find in some paper that it can be done by using the DUSHIN program developed by J. R. Reimers. But I didn't find any version of...

16 December 2018 9,823 1 View

How can I calculate singlet-triplet energy splitting (𝞓EST = ES1-ET1) by TDDFT calculation in Gaussian?

I want to calculate the energy difference between the first excited singlet state (S1) and the first excited triplet state (T1) by using Gaussian. For this I have done TDDFT calculations by using...

10 December 2017 7,516 1 View