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

[syed aleem]

Dear molpro developers and users,

  I am trying to do the mrci calculation for the first three states of ch3f+
ion which belongs to C3v point group in the ground state. Since we can not
deal with C3v point group,
  I must reduced its symmetry to cs by replacing e symmetry with a',a''.
  The ionized states are X2E and A2A1 in C3v representation  which will
transform as X2A1, X2A2 and A2A1.


 Reference coefficients greater than 0.0500000
 -----------------------------
----------------
 2222200220           0.9509877 -------- ground state X1A1 configuration

 Reference coefficients greater than 0.0500000
 ---------------------------------------------
 2222+00220           0.9449705   -------- X2A1 state configuration

 Reference coefficients greater than 0.0500000
 ---------------------------------------------
 22222002+0           0.9449723     -------- X2A2 state configuration

 Reference coefficients greater than 0.0500000
 ---------------------------------------------
 22+2200220           0.8066095      ----------- A2A1 state configuration
<<<<<<<<<<<<<<<<<<<<< problematic

as u see above output the last configuration is not correct it should give
222+200220. Now I want to fix it manually by specifying the configuration of
each state while calculating mrci. I read through the manual and tried to
fix it manually by using con card.  But when I used the following input job
was terminating.

**,ionization potential
memory,100,m
basis={h=dz,c=cc-pvtz,f=aug-cc-pvtz}
geomtyp=xyz
geometry={5
equilibrium geometry
c     0.000000    0.000000   -0.636134
h     0.000000    1.029894   -0.984650
h    -0.891914   -0.514947   -0.984650
h     0.891914   -0.514947   -0.984650
f     0.000000    0.000000    0.752306
end}
rhf;occ,7,2;wf,18,1,0;orbital,2130.2;
multi;occ,9,3;closed,4,0;start,2130.2;wf,17,1,1;wf,17,2,1;save,2141.2;
mrci;option,maxit=100;occ,9,3;closed,4,0;selcet,2141.2,con,2,2,2,2,1,0,0,2,2,0;wf,17,1,1;ref,2;
mrci;option,maxit=100;occ,9,3;closed,4,0;select,2141.2,con,2,2,2,2,2,0,0,2,1,0;wf,17,2,1;ref,1;
mrci;option,maxit=100;occ,9,3;closed,4,0;select,2141.2,con,2,2,2,1,2,0,0,2,2,0;wf,17,1,1;state,1,2;
exit;

and the error message was

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987



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

 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN

Could you please provide correct format to fix the configuration.

Thanking you in advance for your help

Regards,
Aleem
Prof. Susanta Mahapatra Lab
School of Chemistry,
University of Hyderabad,
INDIA.
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