From owner-chemistry@ccl.net Mon May 13 03:10:01 2024
From: "Poonam Parkar poonamparkar72]=[gmail.com" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: Query regarding van der waals correction.
Message-Id: <-55154-240513030853-25561-3e7b5ZZ+GUO2rkFqeRYjGA^^server.ccl.net>
X-Original-From: "Poonam  Parkar" <poonamparkar72-*-gmail.com>
Date: Mon, 13 May 2024 03:08:51 -0400


Sent to CCL by: "Poonam  Parkar" [poonamparkar72]![gmail.com]
I'm researching hydrogen storage and have computed the adsorption energy of H2 
molecules using both DFT-D2 correction and without it. Now, I'm seeking 
guidance on fitting van der Waals correction data. 

The formula I'm working with is 

Vdw = f(p) C6/r^6. 

However, I'm uncertain about how to determine the C6 value and whether 'r' 
denotes the distance between the substrate and hydrogen. If anyone has 
knowledge in this area, I'd appreciate their assistance so I can advance my 
research accurately.