[molpro-user] LCC2 population analysis

[Dan Kats]

Dear Borys

I would say, it's a bug somewhere in matrop... (Your input works in my
MOLPRO version)
You can try various things:

1) instead of
   add,D,DHF,DCC
   save,D,3400.2,DENSITY
try "add,DCC,DHF,DCC" or  "add,DCC,DCC,DHF", and then
"save,DCC,3400.2,DENSITY"

2) save the resulting density as a plane matrix, then load it, and then
write it again as a density:
add,DCC,DHF,DCC
SAVE,DCC,3399.2,SQUARE
LOAD,D,SQUARE,3399.2
SAVE,D,3400.2,density

3) do a bug report :)

Best wishes

Daniel


On 22 May 2012 10:58, Borys Szefczyk <szefczyk at cartman.ch.pwr.wroc.pl>wrote:

> 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
>
> --
> Daniel Kats
> Centre for Computational Chemistry
> School of Chemistry, University of Bristol
> Bristol BS8 1TS, UK
>
>  <http://ichfit.ch.pwr.wroc.pl/people/szefczyk>
>
>  <http://ichfit.ch.pwr.wroc.pl/people/szefczyk>
>
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