Palash Dhali

6 Questions 8 Answers 0 Followers

Questions related from Palash Dhali

Why some RDG iso-surface Maps show direct bonds, rather than just showing circular colored(blue, green, and red) disks??

As we know in RDG maps blue colored disks represent strong attraction, green for vdw interactions, and red for steric repulsions. In multiple RDG iso-surface maps of adsorption study I saw some...

17 August 2023 380 0 View

How to use LindaWorkers with Gaussian 9 rev D.01 SMP?

I am using gaussian 9W 32-bit for some research purposes with this %NProcShared=2 %Mem=1.5GB input But, I simply can’t extend number of processors and RAM to make the calculations faster. I saw...

30 March 2023 1,422 2 View

Which MOs should be used to calculate bandgap if one obtains both alpha and beta MOs in a gaussian calculation?

After Lithium decorating of a 2D nanosheet, I obtained alpha and beta MOs in my gaussian 09 Opt calculation. Now I am confused as to how to compute Bandgap. Should I consider alpha MOs or beta MOs

01 December 2022 4,332 0 View

The carbon nitride nanosheet C2N appears to be referred to as C2N-h2D nanosheet; what does h2D stand for?

Same publications says that C2N-h2D crystal rather than only C2N

28 November 2022 2,188 2 View

Adding hydrogen with the structures to eliminate negative frequency in gaussian 9.. Is it ok to do?

I saw that some research papers added hydrogen to the geometry they were studying in Gaussian 9, even though that geometry (C2N nanosheet) didn't have hydrogen. I've also seen that adding hydrogen...

01 January 1970 9,837 5 View

Is B3LYP-D3(BJ)/6-31(d,p) is a good level of therory?

I want to conduct an adsorption study. The systems are contained with about maximum of 129 atoms and almost 600+ electrons.. Most of these sytems are contained with non-metals. Is using...

01 January 1970 984 5 View