[molpro-user] Problem reading IPEA option to RS2

[Seth Olsen]

Hi,

I am trying to run a MS-CASPT2 calculation in molpro using the IPEA 
shift option.  I am getting an error which says the IPEA option is not a 
valid option for RS2.  I am using version 2010.1.

The relevant RS2 deck is:

{rs2,ipea=0.25,maxiti=500,mix=3
  occ,52
  closed,46
  core,20
  wf,98,1,0
  state,3
  natorb,2151.2;dm
  }

And the error reads:

  Variables initialized (658), CPU time= 0.00 sec
  Commands  initialized (461), CPU time= 0.01 sec, 486 directives.
  Default parameters read. Elapsed time= 0.17 sec
  Checking input...

  Error on RS2 directive

  Unknown parameter IPEA for set MRCI:RS2
  ? Error
  ? Input error
  ? The problem occurs in scan_inp

  GLOBAL ERROR fehler on processor   0

Can anybody help?  Is there a problem with the input that I am not 
understanding?

Many Thanks,

sEth

-- 
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Dr Seth Olsen, PhD
ARC Australian Research Fellow
Centre for Organic Photovoltaics And Electronics (COPE)
Condensed Matter Theory Group
School Of Mathematics&  Physics
The University of Queensland
Brisbane Qld 4072 Australia

Tel: +61 7 3346 3946
Fax: +61 7 3346  3992
email: seth.olsen at gmail.com

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