1. HOMO-LUMO gap in MP2 or CC level?
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
I am doing Quantum Espresso calculations for TiO2. I notice most of the previous research gives the HOMO-LUMO values around 0 eV (LUMO-positive, HOMO-negative) or both negative. But when I...
06 January 2024 9,436 1 View
Hello to all, I get something to confuse me... I performed DFT to a molecular system with carbazole, so, I set a functional group in C2 position and calculated the molecular energy density...
23 November 2023 8,758 2 View
I am setting up Cyclic voltammetry with Ag/AgCl electrode, glassy carbon electrode and Pt wire elctrode. But, I don't know that how to apply internal standard. I know that to do CV in an organic...
22 October 2023 3,896 2 View
I want to calculate the HOMO-LUMO coefficient for each atom of my molecules. I am using Gaussian software for calculations. As I can see in multiwfn manual, I can get the orbital percentage but...
08 July 2023 10,011 1 View
HOMO-LUMO gap on solubility
29 June 2023 8,178 1 View
I am working on calculating the homo lumo band gap of some compounds for catalytic protein-ligand using 6-31G basis set. However, I find some of the papers using 6-31G(d) and 6-31G(d, p). Which...
28 April 2023 1,252 2 View
I got the HOMO -LUMO gap of the molecule.
26 April 2023 1,597 0 View
How can I calculate the SOMO value to be able to perform SOMO-HOMO calculations? When I do the HOMO LUMO calculations of the structure I'm working on (spin doublet), I see two values due to the...
12 April 2023 6,654 2 View
In our recent work we have used FIC values to find the best species against a particular disease. We have docked the bioactive phytochemicals of that particular plant against specific receptor of...
01 April 2023 2,340 2 View
