Global energy minima

[Peter Knowles]

Martyn,
Unfortunately, all of the optimizers inside Molpro are essentially
local: they use local gradient information to make their moves.
Searching globally for minima is a much harder problem, I fear!
Peter
At Wed, 5 Sep 2001 11:48:28 +0100,
Dr M D Wheeler wrote:
> 
> 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
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> Email:        martyn.wheeler at le.ac.uk
> http://www.le.ac.uk/chemistry/staff/mdw10.html

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/