[molpro-user] problem with runnig MRCI

[Peter Knowles]

The error message means what it says. On a 64-bit machine there is a  
limit of 32 correlated internal orbitals. For MCSCF, this limit  
applies to the active space (ie excluding any closed or frozen  
orbitals), but in MRCI it includes also the closed orbitals, since  
these are also the subject of excitations.
Peter
On 12 Oct 2006, at 18:23, Stanislav Záliš wrote:

> Dear Molpro users,
> when I tried MRCI after successful MULTI using the same active  
> space I got
> following message:
>
>  TOO MANY ACTIVE ORBITALS: 38 THIS VERSION ALLOWS 32 :
>
>
> 1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.
> Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)
>
>
>  Number of frozen core orbitals:  15 ( 10  5 )
>  Number of closed-shell orbitals: 30 ( 19 11 )
>  Number of active  orbitals:       8 (  5  3 )
>  Number of external orbitals:    161 ( 90 71 )
>
>  State symmetry 1
>
>  Number of electrons:    14    Spin symmetry=Singlet   Space  
> symmetry=1
>  Number of states:        1
>  Number of CSFs:         21   (34 determinants, 64 intermediate  
> states)
>
> .
>
> .
>
> Results for state 1.1
>  =====================
>
>  !MCSCF STATE 1.1 ENERGY            -1062.276730523494
>  Nuclear energy                       868.06182029
>  Kinetic energy                      1010.25585368
>  One electron energy                -3212.54269052
>  Two electron energy                 1282.20413971
>  Virial ratio                           2.05149277
>
>  !MCSCF STATE 1.1 DIPOLE MOMENT         1.40752419     1.48065250
> 0.00000000
>  Dipole moment /Debye                   3.57733532     3.76319678
> 0.00000000
>
>  State-averaged charge density matrix saved on record  2140.2  
> (density set 1)
>
>  !MCSCF expec         <1.1|DMX|1.1>     0.911912975664 au =
> 2.317699780689 Debye
>  !MCSCF expec         <1.1|DMX|1.1>     1.407524185450 au =
> 3.577335319256 Debye
>
>  !MCSCF expec         <1.1|DMY|1.1>     2.966022012071 au =
> 7.538382225440 Debye
>  !MCSCF expec         <1.1|DMY|1.1>     1.480652499292 au =
> 3.763196779151 Debye
>
>
>  Natural orbital dump (state averaged) at molpro section   2140.2
> (Orbital set 2)
>
> 1PROGRAM * CI (Multireference internally contracted CI)      
> Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>                     Integral-direct implementation by R. Lindh, M.
> Schuetz, and H.-J. Werner, 1997
>
>
>  TOO MANY ACTIVE ORBITALS: 38 THIS VERSION ALLOWS 32
>
>  GA ERROR fehler on processor   0
>
> I used following directives :
>
>
> {multi;
>  occ,34,19
>  closed,29,16;
>  frozen,10,5;
>  orbital,2140.2;
>  wf,104,1,0;
>  STATE,1;
>  wf,104,1,2;
>  STATE,1}
>
>
>  {mrci;occ,34,19;core,10,5;closed,32,19;orbital,2140.2;wf, 
> 104,1,0;save,6010.2;}
>  {mrci;occ,34,19;core,10,5;closed,32,19;orbital,2140.2;wf, 
> 104,1,2;save,6032.2;}
>
> thank you for advise
>
> Stanislav Záliš
> J. Heyrovsky Institute of Physical Chemistry
> Academy of Sciences of Czech Republic
> Dolejskova 3
> 182 23 Prague 8
> Czech Republic
>
> Phone: 04202 6605 3268
> Fax: 04202 8658 2307
>
>
>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 
staff/knowles.html