[molpro-user] multi state CASTP2 with large active space.

[amit sharma]

Hi,

I want to run a multi-state caspt2 calculation for a molecule with 98
electrons, with a 2-elec 2-orb active space. The MCSCF part of the input is

  {multi
  closed,42,6
  occ,42,8
  wf,98,1,0
  state,2
  noextra
  canonical,ci}

following which I would like to do caspt2 on one state or with 2-ref state.
 It seems that MS-CASPT2 is only available in RS2  (not RS2C).  I cannot
use RS2 because of a upper limit on active orbital and it was suggest by
Kirk to use RS2C ( here
http://www.molpro.net/pipermail/molpro-user/2006-April/001759.html).

I get this message
 >>> MultiStateCaspt2 not yet implemented for RS2c >>>
when I try to use RS2c. I am guessing if I try RS2, i would get a error of
"too many active orbitals"

Is there a way run MS-caspt2 with active space choice as above?

Thanks
Amit Sharma
CSE, Argonne National Lab.
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