Author Topic: How to set up to use the calculated Hessian in transition state optimization?  (Read 5988 times)

evgeniy

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Dear All,

I have a short question. Waht is the proper option(s) to be present in the control file
for the previously calculated hessian to be used during transition state search.
Is it enough to have $hessian in the control file? What will happen if there
are in addition to  $hessian  file=hessian  also:

$forceinit on
   diag=default
$forceapprox    file=forceapprox
$hessapprox   file=hessapprox

specified. Well I suspect that in this case the exact (calculated) hessian will
be not used, given in the first step of transition state search there is the
message:

Approximate Hessian read from $hessapprox data section

Many thanks!
Best regards,
Evgeniy