[molpro-user] exiting from Do loops without leaving MolPro
Dr Seth OLSEN
s.olsen1 at uq.edu.au
Fri Nov 26 05:10:21 GMT 2004
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?
Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
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