[molpro-user] restart in Molpro frequency in CCSD(T) module

[M Palmer]

Any suggestions on a solution to the following?

   I have clearly been having the same problem as a New Zealand user 3
  years ago. That 3 year old message did not seem to get an answer.
  Problem is inability to restart a job which is in following list, near final
  part....
  ......
   Symmetry elements for unique displacements: X  Y

   Using no symmetry

   Running default procedure: HF-SCF000  UCCSD(T)


   Numerically approximating hessian using central energy differences

   Task list generated. Total number of displacements:    127

     12 tasks completed, CPU=  4941.79 sec, Elapsed=  5418.70 sec

  .........
  and several more lines of same type, each doing 12 tasks


  I have previously done the 'optg' step, but the CPU queue limit makes
  it impossible to do both optg and freq in one job. Hence new run with
  cut/paste of optimized geometry.
  seems I cannot get enough processors or cpu.

  I am rather new to Molpro, but I have been getting help from the Manual
  and local specialist, but jobs always seem to crash on attempted
  restart.

At first sight a restart can be got just by giving the set of 3 files  
produced from the 1st job, but omitting the word 'NEW' from them (see  
below).
However, when the job is clearly lined up to start, it says that the  
orbital occupancy does not fit with the previous run.
----
  ?ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFUNCTION  
SYMMETRY 4
  NOCC:    9   2   6   1   0   0   0   0
  ICLOS:   9   2   6   0   0   0   0   0

  GA ERROR fehler on processor   0
-----
These are open shell cationic states, run with UCCSD(T), where the  
symmetry has been selected.
further details
start of input file...
***,cation4
  memory,64,m;
  FILE,1,name4.INT,NEW
  FILE,2,name4.WFU,NEW
  FILE,3,name4.AUX,NEW
.....
  end of input file...
  {hf
  occ,9,2,6,1,context=hf
  wf,nelec=35,charge=1,symmetry=4,spin=1}
  uccsd(t)
  optg,saveact=a2ccsdt.dat,savexyz=a2ccsdt.xyz
  freq
  SAVE,HESSIAN=record1
  SAVE,FREQ=record2
  SAVE,TASK=record3
  ---

  Any advice gratefully received

  Michael Palmer


  The University of Edinburgh is a charitable body, registered in
  Scotland, with registration number SC005336.



-- 
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.