[molpro-user] Problem in restarting Spin-orbit job

[SOUMITRA MANNA]

Dear Molpro users,

When trying to restart  my  spin-orbit calculation  I see that the job
stops without any error messages in the output. I am using the CI
wave-functions from a previous run (of the same job)  which was
interrupted  while calculating the Spin-orbit matrix elements.   The input
used for restart is as follows-


***,MOLPRO input from SHARC-MOLPRO interface 1.1
memory,3125000,k

file,1,./integrals
file,2,./wf
file,3,./wf.guess

dkho=2

{ci
hlsmat,ls,6002.2
print,hls=2, vls=2
option,matel=1
};



Last few lines of the output-

------
------
1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987


   ******************************
   *** Spin-orbit calculation ***
   ******************************


   Spin-orbit matrix elements
   ==========================


1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)

 Modified from original SEWARD code by Alexander Mitrushchenkov

 Original version: December 2001, 2D-derivatives modifications: Stuttgart
2004


 The following spin-orbit components are calculated:

    Operator      Symmetry

      LSX            1
      LSY            1
      LSZ            1

 Integral cutoff:   0.10E-09




Is there anything wrong about my input?  How can it be solved ?

Any help/suggestions will be  deeply appreciated.

regards
Soumitra

-- 
Soumitra Manna
Senior Research Fellow
Department of Chemistry
Indian Institute of Technology Kharagpur
mannas.973 at gmail.com
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