UT theoretical chemistry code forum

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 output from DMol3 and ONETEP, neither of which can output a wavefunction, so this code is the only tool I've found that can even handle density only output.

Thanks,

Noj

A student here is working on a routine to identify bond critical points and report the density and the curvatures at these points.

We did not have plans to explicitly report the paths between these points and the charge density maxima. If there was a good reason to do this, it could be added to the list.

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 whether we are seeing H-bonding, what is the strength of these etc.

Though the current code is looking like it will be really useful, getting the bond path information, or even just the BCP locations would be even more useful.

Noj Malcolm