[molpro-user] Problem reading IPEA option to RS2

[Hans-Joachim Werner]

Are you sure to have all patches? It works for me
with PL 8.
Joachim Werner

Am 07.01.2011 um 00:51 schrieb 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
> 
> -- 
> ===================================================================
> 
> 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
> 
> ===================================================================
> 
> Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user