[molpro-user] Problem reading IPEA option to RS2

[Rika Kobayashi]

Seth and I followed this up and realised we needed the latest patch level.
We're now on patch level 8 - waiting to hear from Seth on how that does.

> 
> 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
> 
> -- 
> ===================================================================
> 
> 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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