Chirantan Pramanik

2 Questions 4 Answers 0 Followers

Questions related from Chirantan Pramanik

In pbc calculations for impurity in a supercell, how to minimise the effect of impurities from surroundings supercell images?

How to minimize the effect of impurities from surroundings supercell images on our model supercell? My concern is about the surrounding periodic supercell images where also the modeled impurity...

07 August 2021 1,268 5 View

Is there any error bar in frequency calculations using Gaussian09, suppose in DFT-B3LYP and 6-311+G(d) calculations?

In frequency calculations in Gaussian09 using DFT-B3LYP and 6-311+G(d) functional and basis set, we know that scaling factor is applied to correct the obtained frequencies. But is there any...

27 June 2020 3,363 4 View