Anshika Gupta

5 Questions 6 Answers 0 Followers

Questions related from Anshika Gupta

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

02 July 2024 4,141 3 View

How to buid MOF of Fe3+ and hydroxybenzoic acid?

I want o build the MOF of iron and hydroxybenzoic acid, and not able to decide how to do it?I have material studio as well as Gaussian. I have build the MOF but its not optimizing using DMOL3 its...

12 June 2024 9,830 1 View

How many days will required to complete an metal-ligand complex calculation in Gaussian 16?

I am doing an M-L complex (metal is Fe and ligand is tetra co-ordinated) optimization using 12 processors and SCF=QC keyword. How many days it will required to complete the calcuations. Its...

23 February 2024 2,124 3 View

How to select HOMO and LUMO values from the given SOMO orbitals in Metal-Ligand complex calculation using DFT?

I am performing the Metal-Ligand (M-L) calculation utilizing DFT Theory by Gaussian software.The M-L complex having charge 2 and multiplicity 2 and the complex is successful optimized. Now I want...

16 February 2024 1,294 6 View

How can we analyze adsorption of polymer with metal or any environmental toxicants using computational tools?

Hello, I am trying to find the solution for the adsorption energy calculation of polymer with any of the chemicals or metals, for this calculation, I am using the adsorption locator module of the...

28 September 2021 7,548 1 View