MRCI crashes with too many orbitals error
H. -J. Werner
werner at theochem.uni-stuttgart.de
Fri Jan 16 11:33:40 GMT 2004
Just put the core card after ci input as well. Otherwise the CI takes
a default core, which is smaller.
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
>My input reads for Pt4:
>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.
>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:
>works fine! Can anybody please give their insights? I'm puzzled.
>Thanks for your time.
>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
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de
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