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
More information about the Molpro-user
mailing list