Dilhan Manawadu

3 Questions 4 Answers 0 Followers

Questions related from Dilhan Manawadu

Is it possible to generate a theoretical XRD pattern from a Gaussian output file?

I am using the representative cluster approach to study MOF-ligand interactions. I have Gaussian output files of an optimized representative cluster of a Metal Organic Framework before and after...

09 October 2017 244 3 View

How to model the active site of MIL-100 MOF computationally?

I am trying to model the active sites of several MOF's using Gaussian 09 Unix package. One such MOF I have to model is MIL-100 and I am constantly finding difficulties in obtaining a converged...

05 July 2017 2,659 3 View

How to do a QST2 calculation with Frozen atoms?

I am trying to find the reaction pathway of an enzymatic reaction using the QST2 keyword in Gaussian. I am modeling the active site with the two amino acid residues identified to be taking part...

27 February 2017 6,114 3 View