[molpro-user] Molden & xml files - basis function mapping for orbital store

[Stephen Harrison]

Dear User List,

I am looking at both the xml and Molden output files as ways of storing
orbitals. Whilst it is easy to find the orbitals within each, does anyone
have any knowledge of the basis function map used, which determines the
order in which the orbital co-efficients are placed into the orbital
arrays? This is specifically for the xml output in an 'orbital' xml tree.
I have tried to manually investigate the mapping by comparing the
co-efficients between the molpro output and the xml information, however
it appears some of the data does not map from one to the other (and vice
versa). It also looks like the Orbital maps are different for each
symmetry, as some array positions would be doubly-used otherwise.

I am yet to analyse the Molden output however I imagine it also uses a
co-efficient map so any help on that would also be great! Also I notice in
the molden output there is no symmetry labelling of the orbital
coefficients, they are simply blocks ordered in terms of decending
occupancy number. Does anyone know of a way of re-extracting the symmetry
information from each of these co-efficient blocks?

Thank you very much indeed for any help you can give me regarding any of
this.
Yours sincerely,
Stephen Harrison,
University College London


-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

Department of Physics & Astronomy,
University College London,
Gower Street,
London   WC1E 6BT, UK

Work Tel: +44 (0)20 7679 (ext.3476)
Mob: 07790 242 874