[molpro-user] CI with more than 10 states

[H.-J. Werner]

Dear Jacky,
this is a bug, and we are looking at it. 
Currently the limit in the ci program is 10 states, independent
of what you specify in configure.
Sorry for the trouble.
Best wishes
Joachim
On Di, 08 Mai 2007, Lievin J. wrote:

>Dear users,
>
>I'm trying to run a CI calculation with more than 10 states with  
>molpro2006 (patchlevel=85).
>It seems that the default limit is 20 but the following error occurs  
>for a CI (state=11)
>
> Number of optimized states: 11  Roots:   1   1   2   3   4   5    
>6   7   8   9
>
>Number of optimized states:  2  Roots:
>Number of reference states: 10  Roots:   2   3   4   5   6   7   8    
>9  10  10
>STATE SPECIFIED TWICE
>
>ERROR EXIT
>CURRENT STACK:      CIINP  CIPRO  MAIN
>
>Note that the casscf converges properly in this example
>The CI is ok for state=10
>
>***, HeH+
>memory,100,m
>
>gprint,basis;
>
>geometry={he;h,he,rr}
>
>BASIS
>spdfg,He,av5z;c
>s,he,99.181545,10.536516,1.905592,0.424822,0.029920 !pour la 2s
>c,1.5,0.00276,0.030509,0.196191,0.775469,-3.72247   !coeff contraction
>p,he, 
>19.984152,4.739990,1.021806,0.292204,0.101345,0.039590,0.016351  ! 
>pour la 2p
>c,1.7,0.000152,0.002135,0.025319,0.160069,0.592704,1.066547,0.527114
>spdfg,H,av5z;c
>s,h,16.419843,1.458436,0.251889,0.01975
>c,1.4,0.025826,0.319860,1.429439,-3.759419
>p,h,3.101143,0.56727,0.158596,0.052537,0.020001
>c,1.5,0.005698,0.067894,0.407521,1.082414,0.800233
>END
>rr=10
>rhf;
>{multi;
>occ,6,2,2,0;
>wf,2,1,0;state,2;lquant,0,0;
>maxiter,20; }
>{multi;
>occ,6,2,2,0;
>wf,2,1,0;state,4;lquant,0,0,0,0}
>{multi;
>occ,6,2,2,0;closed,0,0,0,0;
>wf,2,1,0;state,6;lquant,0,0,0,0,0,0}
>{multi;
>occ,10,4,4,1;closed,0,0,0,0;
>wf,2,1,0;state,11;
>lquant,0,0,0,0,0,0,0,0,0,0,0;
>maxiter,20}
>{multi;
>occ,16,6,6,4;closed,0,0,0,0;
>wf,2,1,0;state,11;lquant,0,0,0,0,0,0,0,0,0,0,0}
>
>{ci;
>occ,16,6,6,4;
>wf,2,1,0;state,11}
>---
>
>Could somebody help me?
>Thanks in advance
>
>Jacky
>
>
>_____________________________________
>Jacky Liévin
>Service de Chimie Quantique et Photophysique
>Université Libre de Bruxelles, CPi 160/09
>50 av F.D. Roosevelt
>B-1050 Bruxelles
>Belgium
>Tel: +32-2-650 4089
>Fax: +32-2-650 4232
>_____________________________________
>

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de