Molcas Forum

Alessandro

Member

Registered: 2024-09-24

Posts: 8

AO overlap between different geometries

Dear all,

I have another question. I need to compute the overlap between AOs placed at two different geometries of the same molecule.

I thought of using a 'double molecule' approach, so inserting the geometry of the displaced molecule and look at the resulting AO overlap matrix in the h5 file.
However, I don't know exactly if this approach might work and how to setup the input for the calculation. Any suggestion?

Thank you very much in advance.
Have a nice day

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: AO overlap between different geometries

I think that would work, you'd just put the two molecules and look at the off-diagonal block of the S matrix (assuming the sensible order of the two molecules). But I think it might save you some time if use the mort tool (see in Tools/mort), it does (among other things) exactly that: compute the overlaps between different molecules (which could be different geometries, different basis sets, etc.), S_AB is what I believe you're looking for.

Alessandro

Member

Registered: 2024-09-24

Posts: 8

Re: AO overlap between different geometries

Thank you very much! That's what I was looking for