[molpro-user] confused about nstati

[Wang Mingwei]

Hello Everyone,

I am doing a CI calculation at different bonding length. when the r=1.667 or 
longer the job was done well. But from r=1.617 it always print such error 
information:
NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 7. 
INCREASE NSTATI!

and the corresponding input file is followed here:

 ci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,51,4,1;state,7;option,nstati=10
 e_41(1)=energy(1)
 e_41(2)=energy(2)
 e_41(3)=energy(3)
 e_41(4)=energy(4)
 e_41(5)=energy(5)
 e_41(6)=energy(6)
 e_41(7)=energy(7)

But after I increased the nstati=12, I get such error info:

 ? Error
 ? nm.lt.n
 ? The problem occurs in rsjd
  
 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN 

What is more confusing is that when r=1.567 the calculation run well.

Looking forward to your suggestion!
Best regards,
mingwei


Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University

mingwei at hpsv.pku.edu.cn