MRCI crashes with too many orbitals error

[H. -J. Werner]

Just put the core card after ci input as well. Otherwise the CI takes
a default core, which is smaller.
H.-J. Werner
On Fre, 16 Jan 2004, Joris Kuipers wrote:

>Dear molpro users!
>
>I'm struck upon a strange problem. My MRCI calculation crashes with the message 
>"too many active orbitals 24 this version allows only 16". The fact that you can only use 
>16 active orbitals is known to me but no matter how I configure my active space (much 
>smaller than 16 orbitals) the CI program crashes. Let me illustrate this with two 
>examples:
>
>My input reads for Pt4:
>
>  hf
>  multi
>  core,5,3,3,1,5,3,3,1
>  closed,7,4,4,2,7,4,4,2
>  occ,10,4,4,2,10,4,4,2
>  ci
>
>Clearly there are 6 active orbitals and 10 closed shell orbitals so the multi program runs 
>just fine (4 electrons and 57 CSF's) but the ci program crashes with this error message. 
>Then my question obviously is: how does the ci program make up these 24 active 
>orbitals?? It is not just the sum of closed + active which you might expect if the ci 
>program does not deal with the active space as efficiently as the multi program.
>
>Another example:
>
>  hf
>  multi
>  core,7,4,4,2,7,4,4,2
>  occ,10,4,4,2,10,4,4,2
>  ci
>
>Now there are 34 orbitals in the core and only 6 active orbitals. Still, the ci program 
>crashes with the message that I'm using 24 active orbitals.
>
>I've already tried to take other orbitals and other numbers of electrons into account but 
>that had no effect. Strangest thing is that the following input for Pt2:
>
>   hf
>   multi
>   core,2,1,1,0,2,1,1,0
>   closed,4,2,2,1,4,1,1,1
>   occ,6,3,3,1,6,2,2,1
>   ci
>
>works fine! Can anybody please give their insights? I'm puzzled.
>
>Thanks for your time.
>
>Kind regards,
>
>Joris Kuipers
>
>
>
>Leiden Institute of Chemistry, Gorlaeus Laboratories.
>Leiden University;Einsteinweg 55 / P.O. Box 9502 2300RA, Leiden The Netherlands.
>Phone:        +31 71 5274400    TeleFax:      +31 71 5274537
>Department:                     Phone:        +31 71 527
>

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de