[molpro-user] The save location of molecular orbitals

Ricardo Mata rmata at cii.fc.ul.pt
Mon Aug 24 12:48:16 BST 2009

Dear Stephen,

You can save the orbitals in the wavefunction file as you probably
have done already (e.g., "SAVE,orb1,2110.2,ORBITALS"). If you include
the file card in the beginning of your input ("file,2,save.wfu"), the
file will not be deleted at the end of your calculation. The wfu file
can be found in the wavefunction directory (which is by default ~/wfu,
although you can change the location) and can be later used. If you
wish to have the orbital coefficients in a human-readable format, then
you could use the PRIO operation from the MATROP facility.

Best wishes,

On Mon, Aug 24, 2009 at 10:13 AM, Stephen
Harrison<stephen.harrison at ucl.ac.uk> wrote:
> 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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