[molpro-user] The save location of molecular orbitals
kipeters at wsu.edu
Mon Aug 24 16:30:00 BST 2009
you just need to save Molpro's file #2 using the file directive, i.e.,
just below your memory directive:
At the successful completion of your job, this file will automatically
be saved to $home/wfu
In your subsequent job, include in the same command and restart
information (orbitals, variables, etc.) will
automatically be accessed. This is a binary file, so it is not
readable as text.
hope that helps,
On Aug 24, 2009, at 2:13 AM, Stephen Harrison 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
> 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
> what directory the file would be saved within. Also, if this is
> 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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