[molpro-user] Problem with state-averaged RASSCF

[H. -J. Werner]

Dear Seth,
It is exactly what is prints: if you want to do this calculation,
you have to increase the parameter mxshel and recompile. 
But it will probably be expensive and very hard to converge
unless you remove single excitations (restrict,-1,0 see manual).
An easier way to see which orbitals are important would
be to do an MRCI with a small active space and compute/print
the natural orbitals and their occupation numbers.
Best regards
Joachim Werner
Likely this will be too big in any case. 
On Di, 24 Mai 2005, Dr Seth OLSEN wrote:

>
>
>Hi Molpro-users,
>
>I'm trying to do a 2-state averaged RASSCF calculation which behaves like a CAS(2,2)*MRCISD calculation within a larger active space (18,18).  My system has 126 electrons, and I am interested in the singlet state, in spatial point group C1. I have tried to do this using the RESTRICT card in multi.  My MULTI deck looks like this:
>
>mcscf
>start,2140.2
>occ,72
>closed,54
>config
>wf,126,1,0
>rotate,53.1,57.1,0
>rotate,50.1,56.1,0
>rotate,45.1,55.1,0
>restrict,0,2,65.1,66.1,67.1,68.1,69.1,70.1,72.1
>print,ref1
>state,2
>weight,1,1
>natorb,2141.2
>
>That is, restricting configurations to those with up to two electrons in the orbitals above 'HOMO+1', up to the top of the active space.
>
>The job is failing with the following error message:
>Number of closed-shell orbitals: 54 ( 54 )
> Number of active  orbitals:      18 ( 18 )
> Number of external orbitals:    196 (196 )
> 
> State symmetry 1
> ********************
> *  in CIREF        *
> * nshell is     10 *
> *  Hardwired !!!   *
> ********************
> 
> Number of electrons: 18    Spin symmetry=Singlet     Space symmetry=1
> Number of states:     1
> Number of CSFs: *******
> Number of states:     2
> ********************
>    in CICON
>   nshell,mxshel     12     11
>  nshell.ge.mxshel !!
>  Set mxshel=13 in commons cconf,cconf1
>       AND
>  Set mxshlr=13 in common cref
> ********************
> 
> ERROR EXIT
> CURRENT STACK:      MAIN
> 
>
>Do I have my RESTRICT syntax wrong?  Is there something else that I've missed?
>
>Cheers,
>
>Seth
>
>
>
>ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
>Dr Seth Olsen, PhD
>Postdoctoral Fellow, Computational Systems Biology Group
>Centre for Computational Molecular Science
>Chemistry Building,
>The University of Queensland
>Qld 4072, Brisbane, Australia
>
>tel (617) 33653732
>fax (617) 33654623
>email: s.olsen1 at uq.edu.au
>Web: www.ccms.uq.edu.au 
>
>ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
>
>

-- 
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