[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,
UCL


-- 
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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