[molpro-user] restarting rs3 calculations

[Clemens Woywod]

Dear MOLPRO Community,

I have a question for anyone who is experienced in using the rs2 and rs3 
modules of MOLPRO.

I am presently running rs2 and rs3 calculations using MOLPRO version 2009.1 and 
I have 2 questions about restarting. Since the first step of a rs3 calculation 
is solving the rs2 equations I wonder if:

(1) information from a separate rs2 calculation can be saved in a way that a 
rs3 calculation can be initialized based on this information, bypassing the 
need to perform the rs2 iterations again.

(2) a rs3 calculation that crashes after the rs2 iterations have been completed 
can be restarted based on files that are residing in the work directory, again 
with the intention to avoid the initial rs2 iterations.

Thank you for your help & attention,

Clemens Woywod


   *********************************************************************
   *                                                                   *
   *  Theoretical Chemistry (CTCC)                                     *
   *  Department of Chemistry                                          *
   *  University of Tromso                                             *
   *  N-9037 Tromso                                                    *
   *  NORWAY                                                           *
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   *  e-mail: woywod[at]ch.tum.de                                      *
   *  phone   ++47-776-23105                                           *
   *  fax     ++47-776-44995                                           *
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