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 [EMAIL PROTECTED]
