[molpro-user] LCC2 population analysis

[Dan Kats]

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>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120522/5203ad21/attachment.html>