[molpro-user] select card problem when calculate multi-state

[Yong]

Dear all users,

   I have some problems with calculation MRCI by adding SELECT card to 
select special reference configurations if there are more than one state.
The following is my input file. Nomatter what's the value of the refthresh,
there is no change in the last result.

****************************************************************************
 ***,O2
 memory,400,m
 geometry={nosym;
           O1
           O2 O1   r1
          }

 R1=2.543

 basis=6-31g

 {hf;wf,15,1,1}

{multi;save,ref=3000.1;wf,15,1,1;state,2}
{ci;wf,15,1,1;state,2;select,3000.1,,0.05}
e1=energy(1)
e2=energy(2)

show,e1,e2
*****************************************************************************

It's ok if there is only one state in multi calculations.

Thanks for your help! 
	


　　　　　　　　Yong
　　　　　　　　zhangshiyang04 at mails.tsinghua.edu.cn
　　　　　　　　　　2008-04-23