[molpro-user] How to read orbitals file of other molpro jobs ?

Dr Seth OLSEN s.olsen1 at uq.edu.au
Tue Jul 5 02:43:47 BST 2005


You may find it saver to use the -2 directive, rather than -W.  In 
this case, the named directory is both permanent and RUNTIME 
repository for the wavefunction file.  Somtimes, use of -W does not 
work, i.e. the file is not copied to the permanent storage directory 
until after the calculation (this is a problem if the job fails for a 
strange reason like, say, a power failure).

It is also good to get in the habit of using the MATROP facility to 
write orbitals to ASCII files.  These can then be read back in via 
MATROP again should other options fail.  




Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


----- Original Message -----
From: Ding Xunlei <dxl at ustc.edu.cn>
Date: Monday, July 4, 2005 3:30 pm
Subject: [molpro-user] How to read orbitals file of other molpro jobs ?
> Dear All?
> ??I have these definitions in the molpro calculation:
> -d/var/tmp/$LOGNAME \
> -I/var/tmp/$LOGNAME \
> -W$HOME/wfu \
> But I find that nothing have been saved in these directories.
> Then how can I read orbitals from files like 2100.2?
> In a molpro job which has different calculations, I know that the 
> later calculations 
> will use the orbitals before them. But how to read orbitals from 
> other molpro jobs?
>    Thank you for your help!
> Yours sincerely,                         	
> Ding Xunlei
> 2005-07-04
> ______________________________________________

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