[molpro-user] The save location of molecular orbitals

Kirk Peterson 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  
> 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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