[molpro-user] The save location of molecular orbitals

Stephen Harrison stephen.harrison at ucl.ac.uk
Mon Aug 24 10:13:43 BST 2009

Dear Molpro user list,

I now have some experience using the MATROP facility to manipulate and
save molecular orbital information for a further calculation. However I
have only ever done this when the next calculation is part of the input.

Is there a way to save the orbital information to a file whereby I can go
back to it another day and use it? I have no idea how to do this or indeed
what directory the file would be saved within. Also, if this is possible,
is the file unformatted or just a matrix of text information i.e. can I
open the file and read the numbers off via notepad etc?

Thanks very much for your time,
Stephen Harrison,

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

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