[CPMD-list] Locating a Transition State

[Salomon Billeter]

Hi,

P-RFO (the partitioned RFO algorithm where you treat two subspaces spanned
by eigenvectors of the Hessian separately) allows you among others to
select the mode to be followed. The implementation in CPMD has many options
which are described in the manual. If your system is large, you could also
consider using the linear-scaling microiterative scheme (variational
separation between reaction core and environment, keywords PRFO CORE=...
and/or PRFO NVAR etc.).

Certainly the most important option for PRFO is the initial number of the
mode to be followed:

PRFO MODE
  <number>

You may find this number either by trial-and-error or using a vibrational
analysis. In this case, you can reuse the Hessian from the vibrational
analysis using

RESTART HESSIAN

and

PRFO HESSTYPE
  1

The manual describes the other options, and in the archive of this mailing
list, you'll find more information on these topics.

Best regards,
Salomon