[molpro-user] Restrict configuration

[Hongli Tao]

Dear all,

I want to restrict the configuration of the wavefunction. For example,  
the configuration for N2 neutral is  
(1.1)^2(1.5)^2(2.1)^2(2.5)^2(1.2)^2(1.3)^2(3.1)^2, I want to take one  
electron out of the 1.2 orbital (sym 2 is b1u), and another electron  
out of the 1.3 orbital (sym 3 is b3u). (the direct product of b1u and  
b3u is b1g, which is sym 4 in molpro list for D2h symmetry)

I used the following inputs:
{multi
  config
  wf,12,4,0
  select
  con,2,2,2,1,1,2,2} ! supposed to put 2 electrons in 1.1, 2.1, 3.1,  
one electron in 1.2 and 1.3, 2 electrons in 1.5 and 2.5

, and

{multi
  config
  wf,12,4,0
  restrict,1,1,1.2,1.3} ! supposed to restrict that only 1 electron in  
orbital 1.2 and 1.3

Both input didn't work. Molpro is complaining about the configuration.  
Below is the output for the first input:

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.  
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


  Number of closed-shell orbitals:  2 (  1  0  0  0  1  0  0  0 )
  Number of active  orbitals:       8 (  2  1  1  0  2  1  1  0 )
  Number of external orbitals:     18 (  4  2  2  1  4  2  2  1 )

  State symmetry 1

  Configurations given as data for symmetry 4


  NUMBER OF ELECTRONS IN INPUT CONFIGURATION NOT CORRECT:    2 2 2 1 1  
2 2 0

  CON

  ERROR EXIT
  CURRENT STACK:      MAIN
***********************************************************************************************************

I tried other symmetries, it didn't work neither. Anyone has idea why  
is that or how to restrict the orbital configuration? Thanks!

Hongli