[molpro-user] LCC2 population analysis

[Borys Szefczyk]

Dear Daniel,
there is another problem: it looks like the state number is not
written into the new record, no matter if I try with ground- or
excited state:

1PROGRAM * POP (Mulliken population analysis)

 

 ?REQUESTED DENSITY NOT FOUND IN RECORD    3400.2 FOR STATE=  2.1 TYPE(S)=CHARGE

 THE RECORD CONTAINS THE FOLLOWING MATROP DATA:
 DENSITY/CHARGE      SET= 1  STATE=  0.1  MS2=0  NELEC= 78


Here is the relevant piece of the input file:

{matrop
    load,DHF,DEN,2100.2
    load,DCC,DEN,3333.2,type=FULL,state=2.1
    add,D,DHF,DCC
    save,D,3400.2,DENSITY
}
{pop;density,3400.2,state=2.1}

I have tried already to force state=0.1 in pop, but it seems to
be ignored... How can I fix this?

Borys

On Tue, May 22, 2012 at 09:50:49AM +0100, Dan Kats wrote:
> Dear Borys
> 
> The CC2 density on file is just a correlation density from CC2 calculation,
> i.e. without the HF density.
> 
> If you want to add the HF density, you can do it in matrop:
> 
> {matrop
> LOAD,DHF,DEN
> LOAD,DCC2,DEN,3333.2,type=FULL,state=2.1
> ADD,D,DHF,DCC2
> SAVE,D,5555.2,DENSITY
> }
> and then
> {pop;density,5555.2,state=2.1}
> 
> BTW, you don't need to write "singlet=1" (default), "startle=1", "trans=1",
> and "expec,dm"  (not relevant) in the case of lt-df-lcc2.
> 
> Best wishes
> 
> Daniel
> 
> On 21 May 2012 14:43, Borys Szefczyk <szefczyk at cartman.ch.pwr.wroc.pl>wrote:
> 
> > Dear Molpro users,
> >
> > I'm trying to do an MPA based on the density from LCC2 calculations.
> > I am able to save the density and compute some other needed properties
> > with the command
> >
> >
> > lt-df-lcc2;eom,-3.1,singlet=1,tranes=-2.1,propes=-2.1,startle=1,trans=1,densave=3333.2;expec,dm
> >
> > Then, I do
> >
> > {pop;density,3333.2,type=CC2,state=1.1}
> > {pop;density,3333.2,type=FULL,state=2.1}
> >
> > to get the charges in the ground- and excited state. The problem is that
> > they
> > sum-up to 0, whereas my molecule has +1 net charge. Not to mention, that
> > the 'Total'
> > column looks like the nucleus charge was already subtracted...
> > I've tried to do MPA "by hand", using MATROP program and I've got exactly
> > the same
> > result. The charges look fine at the Hartree-Fock level. What am I doing
> > wrong?
> >
> > Best regards,
> > Borys Szefczyk
> >
> > --
> >  Molecular Modelling & Quantum Chemistry Group,
> >  Institute of Physical & Theoretical Chemistry,
> >  Wroclaw University of Technology
> >  http://ichfit.ch.pwr.wroc.pl/people/szefczyk
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
> > --
> > Daniel Kats
> > Centre for Computational Chemistry
> > School of Chemistry, University of Bristol
> > Bristol BS8 1TS, UK
> >
> >  <http://www.molpro.net/mailman/listinfo/molpro-user>
> 
> 
>  <http://www.molpro.net/mailman/listinfo/molpro-user>

-- 
  Molecular Modelling & Quantum Chemistry Group,
  Institute of Physical & Theoretical Chemistry,
  Wroclaw University of Technology
  http://ichfit.ch.pwr.wroc.pl/people/szefczyk