[molpro-user] No RSPT2 for MCSCF wfn?

[Tom Grimes]

Dear users

I am trying to get RSPT2 calculations to run for a moderately diradical 
system.  However, some of these systems are too large and exceed the 
pre-compiled 32 orbital limit.  To get around this, I want to use frozen 
cores.  But, RS2 exits without error, see below.  Is there any way to 
perform RSPT2 calculations with frozen cores?

	-Tom Grimes-Marchan

Input snip:
! HF to get initial orbs
{rhf;
wf,,,0;
orbital,2100.2
}

! CASSCF to decribe singlet diradical
! with minimal active space
{multi;
occ,70
closed,68
frozen,54,2100.2
orbital,2140.2
}

! perform RSPT2 correction
{rs2;
occ,70
core,54
closed,68
start,2140.2
}

------------------------
Output:
**********************************************************************************************************************************

1PROGRAM * RS2 (Multireference RS Perturbation Theory)     Authors: 
H.-J. Werner (1993), P. Celani (1998)



ERROR EXIT
CURRENT STACK:      CIINP  CIPRO  MAIN

                                                                                                                                       

--------------------------