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Questions related from Prabhleen Kaur
While performing natural orbital analysis to have fractional occupation numbers and calculate diradical character, I am not able to understand which orbital occupation number is defined as lowest...
20 December 2018 5,244 1 View
Dear All, I am trying to calculate the diradical character of an organic molecule. My query is that, in case if I have triplet ground state than I get two natural orbitals with occupancy 1....
12 December 2018 9,716 1 View
I am trying to reproduce one of the experimentally performed STM study to look for spin dependent transport. They have studied I-V characteristics at different temperatures. Is it possible to...
13 June 2018 2,937 5 View
When performing transport calculations using Transiesta and Tbtrans modules in Siesta, transmission curve is directly given by plotting .TRANS file with E(fermi) = 0 eV? or do we need to do...
14 March 2018 8,546 2 View
If they give the DOS of left and right electrode respectively, then is it fermi corrected ??
22 September 2017 1,508 9 View
