I'm currently testing some new geometry optimization techniques in ADF,
but --- surprisingly --- haven't got too many troublesome test cases
I am after small to medium sized systems (up to say 50 atoms, but the
smaller the better), which don't converge well in a GO run.
Particularly cases which nearly converge, but don't quite, and end up
stepping back and forth in the region of the minimum geometry. Cases
which don't converge for accint 4, say, and do converge when accint is
increased, are also useful.
Can anyone out there offer me such test cases?
Dr. Drew McCormack (Kmr. R153)
Afd. Theoretische Chemie
Faculteit Exacte Wetenschappen
Vrije Universiteit Amsterdam
De Boelelaan 1083
1081 HV Amsterdam
Telephone +31 20 44 47623
Mobile +31 6 483 21307
Fax +31 20 44 47629
Received on 2003-06-03 15:40:42
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