[molpro-user] "Unreasonable NORM." problem

[Boris Averkiev]

Dear Molpro users, 
I am trying to calculate  energy of Al5N- system using
UCCSD(T) method:  
***,Al5N-
memory,30,m
gprint,orbitals,civector,pairs
geomtyp=xyz
geometry={
6
Al5N- CCSD(T)
N,0.000000,0.000000,-0.736660
Al,0.000000,0.000000,3.110087
Al,0.000000,1.304461,0.699525
Al,0.000000,-1.304461,0.699525
Al,0.000000,1.388118,-2.056237
Al,0.000000,-1.388118,-2.056237
}
basis=6-311+G*
uhf;occ,18,5,12,2;closed,18,4,12,2;wf,73,2,1;
shift,2
uccsd(t);occ,18,5,12,2;closed,18,4,12,2;wf,73,2,1;

The program gives me this error:

 UNREASONABLE NORM. CALCULATION STOPPED

 Norm of t1 vector:     58.37695562      S-energy:  
-17.30486462      T1 diagnostic:  2.20561699
 Norm of t2 vector:    874.04704332      P-energy:    
2.20475835

I tried to add "shift" command, but it did not help.
If somebody knows what can I do to avoid this problem?

Thank you.

-- 
Best regards,
 Boris Averkiev


	
		
__________________________________ 
Yahoo! Mail - PC Magazine Editors' Choice 2005 
http://mail.yahoo.com
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 6.out
Type: application/octet-stream
Size: 136165 bytes
Desc: 1772905915-6.out
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20051128/8b07157a/attachment.obj>