[molpro-user] exiting from Do loops without leaving MolPro

[Dr Fred Manby]

Dear Seth,

You need a colon at the end of a label name for a goto statement, as in

a="hello"
b="silly"
c="world"
show,a
goto tst:
show,b
tst:
show,c

Regards

Fred

Dr Seth OLSEN wrote:
> Hello Molpro-Users,
> 
> I would like to know if there is a way to exit DO loops prematurely without using EXIT, which leaves the whole program.  I'm particularly thinking of the  conical intersection optimization examples included in the manual.  I would like to add a single-point calculation to the end of these.  
> 
> On another note, what is the correct syntax for GOTO and LABEL.  I can't seem to get it right.  Are there any examples?
> 
> Cheers,
> 
> Seth Olsen
> 
> 
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> 
> 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 
> 
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
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> 
> 
> 

-- 
    Dr Fred Manby                        School of Chemistry
    t: +44 117 928 7664                  University of Bristol
    f: +44 117 925 0612                  Cantocks Close
    fred.manby at bris.ac.uk                Bristol BS8 1TS
    http://www.chm.bris.ac.uk/pt/manby/  United Kingdom