[molpro-user] Fwd: Need a protocol for fixing the configurations.....

[Sham]

Dear Aleem,

> * NOT ENOUGH STATE VECTORS IN CONFIGURATION RECORD  2140.2.  NEED: 2  FOUND:
> 0*

Saving reference configurations in multi requires save,ref=2141.2 .. (as 
in manual http://www.molpro.net/info/current/doc/manual/node238.html) 
these can be read and selected in subsequent CI calculation using 
select keyword.

If you wish to select specific configurations for CI, then you can 
directly sepecify the configuraton as follows (for your example)

{rhf;occ,7,2;wf,18,1,0;orbital,2130.2;orbprint,5;}
{multi;occ,9,3;closed,4,0;start,2130.2;wf,17,1,1;wf,17,2,1;}
{mrci;option,maxit=100;occ,9,3;closed,4,0;wf,17,1,1;select;con,2,2,1,0,0,2,2,0;} !print,ref=1,ci=1;}
{mrci;option,maxit=100;occ,9,3;closed,4,0;wf,17,2,1;select;con,2,2,2,0,0,2,1,0;} !print,ref=1,ci=1;}
{mrci;option,maxit=100;occ,9,3;closed,4,0;wf,17,1,1;select;con,2,1,2,0,0,2,2,0;} !print,ref=1,ci=1;}

select must be followed by list of configurations. As per manual,
http://www.molpro.net/info/current/doc/manual/node279.html
the configurations contain occupation number for each active orbital.
Therefore, your configuration input was not correct.

(I have included print,ref=1,ci=1 to verify that the reference vector is 
meaningful.)
 
Best wishes,
Sham