# [molpro-user] Problem with CI calculation

Tue May 12 06:44:17 BST 2015

```Dear Molpro-users,

I tried to calculate the potential energy curves of thirty states of oxygen
molecule(all triplet).
I spent a lot of ways but still error.

That is my input
=========================================
GEOMETRY = {ang; O1; O2,O1,r(i)}
BASIS = AVQZ

R1 = 1.3
do    i = 1,14
r(i)= R1+(i-1)*0.25

{HF;wf,16,4,2;occ,3,1,1,0,2,1,1;open,1.6,1.7}
{CASSCF
wf,16,1,2;state,4
wf,16,2,2;state,4
wf,16,3,2;state,4
wf,16,4,2;state,4
wf,16,5,2;state,4
wf,16,6,2;state,4
wf,16,7,2;state,4
wf,16,8,2;state,4}

{mrci,nocheck;wf,16,1,2;state,4}
{mrci,nocheck;wf,16,2,2;state,4,}
{mrci,nocheck;wf,16,3,2;state,4,}
{mrci,nocheck;wf,16,4,2;state,4,}
{mrci,nocheck;wf,16,5,2;state,4.}
{mrci,nocheck;wf,16,6,2;state,4,}
{mrci,nocheck;wf,16,7,2;state,4,}
{mrci,nocheck;wf,16,8,2;state,4,}

enddo
=========================================
The molpro siad error
=========================================
Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state
averaged)

Coulomb and exchange operators available. No transformation done.

Number of p-space configurations:   9

NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX=  0.61D-08
VRMAX=  0.24D-05
PLEASE INCREASE MAXITI AND RETRY!
=========================================

Thank you for your help.

Best regards

Andy
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