I got the HOMO -LUMO gap of the molecule.
DFT - gaussviev - gaussian09W - HOMO - LUMO
08 February 2021 6,012 5 View
Dear reader, I've been having trouble with my cyclic voltammetry recently, but I then had a break through and managed to get apparently "clean" results using dry, deoxygenated THF and/or DMF,...
06 January 2021 4,312 3 View
I am working with molecular dynamics in a nanotube but I need easy to use software to be able to homo lumo, molecular dynamics and also charge densities in a chemical doping, I am also looking in...
30 December 2020 7,482 1 View
It is well known that for a closed shell (all electrons are paired up) molecule, the HOMO-LUMO gap is related to its stability. However, I often see that the same argument is used for open-shell...
01 December 2020 6,771 4 View
Hi all, I would like to correct for drop-outs during my longitudinal fMRI study. With drop-out I mean not the signal drop-out (incomplete brain coverage), but the participants who not take part...
28 November 2020 7,299 1 View
I am looking for datasets to study sea level change in parts of Asia since i do not have any field observation. I searched in NASA Sea level portal but it left me confused how to process those...
09 October 2020 9,795 1 View
08 October 2020 3,152 1 View
Dear All In the attached figure, which is a doped SnTe system, the Fermi level (Ef=10.123 eV) is found to cross the conduction band at the gamma point. It actually overlap with the highest...
02 October 2020 200 3 View
I am using Ubuntu 18. I am facing trouble to save images of molecules and MO. I have made the HOMO and the LUMO of molecules from .cub files. Please answer.
08 September 2020 8,356 7 View
How to calculate the defect charge formation energy for a metallic system (bulk/surface) using DFT? The defect formation energy is calculated by the following formula E_formation (D,q) = E (D,q)...
23 August 2020 6,047 4 View
