[CPMD-list] transition state of a molecule

[Christian Tuma]

Hello,

I guess you shouldn't start from a "slightly randomized cis structure"
but from a structure close to the TS - after having made a frequency
calculation for it. This frequency calculation should give at least one
imaginary (!) mode, and along such an imaginary mode the optimiser has
to follow to find exactly the corresponding saddle point.

Good luck,
Christian.

-- 
Christian Tuma             Humboldt-Universitaet zu Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer