Global energy minima
Wheeler, Dr M.D.
mdw10 at leicester.ac.uk
Wed Sep 5 11:48:28 BST 2001
Dear All,
Is it possible to search for global energy minima using molpro for
molecules > 12 atoms, I seem to keep getting stuck in local minima (with
surrounding barriers of around 11 kJmol-1), is there any way to force
the program into doing a global search???
Thank you,
Martyn
----------------------------------------------
Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
University Road
Leicester, LE1 7RH, UK.
Tel (office): +44 (0)116 252 3985
Tel (lab): +44 (0)116 252 2115
Fax: +44 (0)116 252 3789
Email: martyn.wheeler at le.ac.uk
http://www.le.ac.uk/chemistry/staff/mdw10.html
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