[molpro-user] MULTI RESTART

David Ambrosek ambrosek at chemie.fu-berlin.de
Mon Jul 25 11:10:57 BST 2005

Perhaps a very naive question. I have run a MULTI job on a very large 
molecule and after 10 iterations he has NOT converged...but is close! Now 
I want to restart the multi program at the point where he left off and I 
do not know how to do this. Of course I have consulted the manual and it 
led me to try a few things, that unfortunately did not work.

Let me shortly summarize:

1) Using the restart command:

By using the restart command, which according to the manual is redundant, 
molpro should start from the most recent data files. Unfortunately when 
multi starts he automatically starts from orbitals that are generated from
atomic densities instead of using the orbitals that he just calculated.

2) Using a variable like reforb

1st job:	reforb=2140.2

2nd job:  	start,reforb

Still as in case one multi starts from atomic densities instead of the 
orbitals I assign!

3) Within the same script:

In the same script I can control how many iterations are done in multi and 
then I can restart multi directly after giving also a new number of 
iterations and he does this successfully.

Question: I do not know in advance if all the jobs are going to run to 
convergence. If they do not, how do I restart the multi job without having 
to start from point zero?

Thanks in advance for any help,

David Ambrosek				      ambrosek at chemie.fu-berlin.de
Freie Universitaet Berlin                      Tel: (++)49 (+)30 838 53348
Institut fuer Chemie			                        Room 35.21
Takustr. 3
D-14195 Berlin

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