UT theoretical chemistry code forum

I've written some wrappers around the Bader code which enables calculation and result visualisation directly from within Discovery Studio Modelling package. The protocol which uses DMol3 for the calculation of the electron density. is available for free download from the Accelrys forum: https://comm...

One of the areas I'm interested in looking at is bonding of ligands to proteins of biological interest. I'm looking at generating the densities in a couple of different ways - either using QM/MM methods, or using the ONETEP method. I guess the sort of questions I'm interested in answering are whethe...

Hi, I'm interested in getting a little more from my density, specifically I'd like to get more information on bond critical paths. I guess at the moment there is no way to extract the BCP or path information. Is this even theoretically possible with this density based code? I'm looking to analyse ou...