[molpro-user] the MCRESTRICT special variable

[Yann P. Tambouret]

Molpro User Group,

I would like to define my restricted active space and wavefunction using
variables only. When I try to use the MCRESTRICT card, I get unexpected
results. Each time the mcscf program is called, the number of times the
restrictions are defined increases. This appears to reduce the number of 
CSFs after several calls of MCSCF, eventually leading to no possible 
CSFs and the program crashing.

My input is roughly:
!**************************************************************
set,MCRESTRICT=[0,1,7.1,8.1,3.2,3.3] ! single excitations to these orbitals
! this is only set once at the beginning, and it is assumed it will
remain from one calculation to the next, as many parameters do

do i=1,10

mcscf

end


!**************************************************************

First step's output contains:



!**************************************************************
  State symmetry 1

  Orbital occupancy restrictions for symmetry 1
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=1
  Number of states:    20
  Number of CSFs:    2328

  State symmetry 2

  Orbital occupancy restrictions for symmetry 4
   0      1       00002220000
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=4
  Number of states:    14
  Number of CSFs:    2208

!**************************************************************



Second step's:
!**************************************************************
State symmetry 1

  Orbital occupancy restrictions for symmetry 1
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=1
  Number of states:    20
  Number of CSFs:    2328

  State symmetry 2

  Orbital occupancy restrictions for symmetry 4
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=4
  Number of states:    14
  Number of CSFs:    2208
!**************************************************************

Many steps later:
!************ State symmetry 1

  Orbital occupancy restrictions for symmetry 1
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
  **      1       00002220000
  **      1       00002220000
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=1
  Number of states:    20
  Number of CSFs:       0

  State symmetry 2

  Orbital occupancy restrictions for symmetry 4
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   1*******       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
   0      1       00002220000
  **      1       00002220000
  **      1       00002220000
  **      1       00002220000
   0      1       00002220000

  Number of electrons: 11    Spin symmetry=Doublet     Space symmetry=4
  Number of states:    14
  Number of CSFs:       0
**************************************************

!**************************************************************
In fact you can see each time a different wave function is defined, the
restrict definition is repeated.
Any help in solving this issue is appreciated.
Thanks for your time.

-Yann Tambouret
BU Chemistry