[molpro-user] problem with runnig MRCI

[Stanislav Záliš]

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