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

[amit sharma]

Dear Attila,
The error is still there,  I changed my mcscf card to this
  {multi
  occ,42,8
  frozen,42,6
...
}

In RS2 I get
 TOO MANY ACTIVE ORBITALS: 36 THIS VERSION ALLOWS 32



here is my entire input
 {multi
 occ,42,8
 frozen,42,6
 wf,98,1,0
 state,2
 noextra
 canonical,ci}

!put,molden,aa.mol


   {rs2,MIX=2,INIT,shift=0.2
    wf,98,1,0
    state,1,1}  ! single state caspt2 for ref state 1
     e1(i) = energy
     e11(i) = (e1(i)-e1(1))*tokcal
     e12(i) = (e1(i)-e1(1))*tocm

    {rs2,MIX=2,shift=0.2
    wf,98,1,0
    state,1,2}  ! single state caspt2 for ref state 2
     e2(i) = energy
     e21(i) = (e2(i)-e2(1))*tokcal
     e22(i) = (e2(i)-e2(1))*tocm

    e1_mscaspt2(i)=msenergy(1)  !ms-caspt2 energy for ground state
    e2_mscaspt2(i)=msenergy(2)  !ms-caspt2 energy for excited state

any suggestions?
thanks
amit



On Wed, Aug 15, 2012 at 10:31 AM, Attila Bende <attlbende at gmail.com> wrote:

> Dear Amit Sharma,
>
> I used rs2 for 106 electrons but using instead of closed orbitals
> frozen ones. If you use frozen orbitals they will not be counted in
> those 32 orbitals limits.
> But you need a huge amount of memory: for one process I have used 12GB
> memory.
>
> All the best
> Attila
>
> 2012/8/14 amit sharma <amit0206.s at gmail.com>:
> > 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.
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
> --
> Dr. Bende Attila (PhD)
> Senior Researcher I
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.65-103, C.P.700
> Cluj-Napoca, R-400293, Romania
> Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
> e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
> Web: http://www.itim-cj.ro/~bende/index.html
>          http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************
>
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