Re: [cml/ccml-discuss] xml element for basis and wave functions

[Peter Murray-R. <pm...@ca...>]

At 13:41 22/02/2005 -0600, Jeongnim Kim wrote:
>Hello,
>
>Is there any xml definition within CML concerning common basis sets for 
>quantum chemistry packages (molecular orbitals most likely Gaussian basis 
>sets)?

This is an active area - for example Philip Couch at Daresbury is working 
on it. There are a number of facets:
- to describe the basis set(s) in a give calculation. CML has the apparatus 
for this
- to provide a mapping from that to the eigen vectors. That might be done 
with CML map/link but we are thinking of moving to RDF
- to systematise the representation and nomenclature. This is beyond the 
scope of CML and perhaps Philip can reply

P

Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069