nstati error

Mike Salazar msalazar at uu.edu
Thu Jun 5 21:58:11 BST 2003


Dear Molpro users,

I've received the following error when running an AlH2+ MRCI
calculation: 

 NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1.
INCREASE NSTATI!

 OVERLAP BETWEEN INITIAL AND PRESENT VECTORS

                  1


         1    -0.1837525

 ERROR EXIT


I have increased nstati and increased the active space and nothing seems
to work.  Any ideas would be very much appreciated.  My input deck is
below.

Thank you,

Mike Salazar

***,AlH2+,Entrance
 memory,100,m 

 file,1,test.int,new
 file,2,test.wfu,new

r=4.5,rH=0.65, theta=90.0,degree;
dummy,X;
 geometry={angstrom;Al;
           X,1,r;
           H1,2,rH,1,theta;
           H2,2,rH,1,theta,3,180.0}
basis=cc-pv5z
hf;wf,14,1,0;
multi;occ,6,2,3,0;core,3,1,1,0;wf,14,1,0;wf,14,3,2;wf,14,3,0;
ci;occ,6,2,3,0;core,3,1,1,0;wf,14,1,0;
e1a1=energy;
ci;occ,6,2,3,0;core,3,1,1,0;wf,14,3,2;
e3b2=energy;
ci;occ,6,2,3,0;core,3,1,1,0;wf,14,3,0;
e1b2=energy;
table,lrH,cr,e1a1,e3b2,e1b2




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