Dear Borys<div><br></div><div>I would say, it's a bug somewhere in matrop... (Your input works in my MOLPRO version)</div><div>You can try various things:</div><div><br></div><div>1) instead of </div><div><div> add,D,DHF,DCC</div>
<div> save,D,3400.2,DENSITY</div></div><div>try "add,DCC,DHF,DCC" or "add,DCC,DCC,DHF", and then "save,DCC,3400.2,DENSITY"</div><div><br></div><div>2) save the resulting density as a plane matrix, then load it, and then write it again as a density:</div>
<div>add,DCC,DHF,DCC</div><div><div>SAVE,DCC,3399.2,SQUARE</div><div>LOAD,D,SQUARE,3399.2</div><div>SAVE,D,3400.2,density</div>
<div><br></div><div>3) do a bug report :)</div></div><div><br></div><div>Best wishes</div><div><br></div><div>Daniel</div><div><br><br><div class="gmail_quote">On 22 May 2012 10:58, Borys Szefczyk <span dir="ltr"><<a href="mailto:szefczyk@cartman.ch.pwr.wroc.pl" target="_blank">szefczyk@cartman.ch.pwr.wroc.pl</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Daniel,<br>
there is another problem: it looks like the state number is not<br>
written into the new record, no matter if I try with ground- or<br>
excited state:<br>
<br>
1PROGRAM * POP (Mulliken population analysis)<br>
<br>
<br>
<br>
?REQUESTED DENSITY NOT FOUND IN RECORD 3400.2 FOR STATE= 2.1 TYPE(S)=CHARGE<br>
<br>
THE RECORD CONTAINS THE FOLLOWING MATROP DATA:<br>
DENSITY/CHARGE SET= 1 STATE= 0.1 MS2=0 NELEC= 78<br>
<br>
<br>
Here is the relevant piece of the input file:<br>
<br>
{matrop<br>
load,DHF,DEN,2100.2<br>
load,DCC,DEN,3333.2,type=FULL,state=2.1<br>
add,D,DHF,DCC<br>
save,D,3400.2,DENSITY<br>
}<br>
{pop;density,3400.2,state=2.1}<br>
<br>
I have tried already to force state=0.1 in pop, but it seems to<br>
be ignored... How can I fix this?<br>
<br>
Borys<br>
<div><div><br>
On Tue, May 22, 2012 at 09:50:49AM +0100, Dan Kats wrote:<br>
> Dear Borys<br>
><br>
> The CC2 density on file is just a correlation density from CC2 calculation,<br>
> i.e. without the HF density.<br>
><br>
> If you want to add the HF density, you can do it in matrop:<br>
><br>
> {matrop<br>
> LOAD,DHF,DEN<br>
> LOAD,DCC2,DEN,3333.2,type=FULL,state=2.1<br>
> ADD,D,DHF,DCC2<br>
> SAVE,D,5555.2,DENSITY<br>
> }<br>
> and then<br>
> {pop;density,5555.2,state=2.1}<br>
><br>
> BTW, you don't need to write "singlet=1" (default), "startle=1", "trans=1",<br>
> and "expec,dm" (not relevant) in the case of lt-df-lcc2.<br>
><br>
> Best wishes<br>
><br>
> Daniel<br>
><br>
> On 21 May 2012 14:43, Borys Szefczyk <<a href="mailto:szefczyk@cartman.ch.pwr.wroc.pl" target="_blank">szefczyk@cartman.ch.pwr.wroc.pl</a>>wrote:<br>
><br>
> > Dear Molpro users,<br>
> ><br>
> > I'm trying to do an MPA based on the density from LCC2 calculations.<br>
> > I am able to save the density and compute some other needed properties<br>
> > with the command<br>
> ><br>
> ><br>
> > lt-df-lcc2;eom,-3.1,singlet=1,tranes=-2.1,propes=-2.1,startle=1,trans=1,densave=3333.2;expec,dm<br>
> ><br>
> > Then, I do<br>
> ><br>
> > {pop;density,3333.2,type=CC2,state=1.1}<br>
> > {pop;density,3333.2,type=FULL,state=2.1}<br>
> ><br>
> > to get the charges in the ground- and excited state. The problem is that<br>
> > they<br>
> > sum-up to 0, whereas my molecule has +1 net charge. Not to mention, that<br>
> > the 'Total'<br>
> > column looks like the nucleus charge was already subtracted...<br>
> > I've tried to do MPA "by hand", using MATROP program and I've got exactly<br>
> > the same<br>
> > result. The charges look fine at the Hartree-Fock level. What am I doing<br>
> > wrong?<br>
> ><br>
> > Best regards,<br>
> > Borys Szefczyk<br>
> ><br>
> > --<br>
> > Molecular Modelling & Quantum Chemistry Group,<br>
> > Institute of Physical & Theoretical Chemistry,<br>
> > Wroclaw University of Technology<br>
> > <a href="http://ichfit.ch.pwr.wroc.pl/people/szefczyk" target="_blank">http://ichfit.ch.pwr.wroc.pl/people/szefczyk</a><br>
> > _______________________________________________<br>
> > Molpro-user mailing list<br>
> > <a href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a><br>
> > <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
> ><br>
> > --<br>
> > Daniel Kats<br>
> > Centre for Computational Chemistry<br>
> > School of Chemistry, University of Bristol<br>
> > Bristol BS8 1TS, UK<br>
> ><br>
</div></div>> > <<a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a>><br>
><br>
><br>
> <<a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a>><br>
<div><div><br>
--<br>
Molecular Modelling & Quantum Chemistry Group,<br>
Institute of Physical & Theoretical Chemistry,<br>
Wroclaw University of Technology<br>
<a href="http://ichfit.ch.pwr.wroc.pl/people/szefczyk" target="_blank">http://ichfit.ch.pwr.wroc.pl/people/szefczyk<br clear="all"><div><br></div>-- <br><div>Daniel Kats</div><div>Centre for Computational Chemistry</div>
<div>School of Chemistry, University of Bristol</div><div>Bristol BS8 1TS, UK</div><br>
</a></div><a href="http://ichfit.ch.pwr.wroc.pl/people/szefczyk" target="_blank"><br>
</a></div></blockquote></div></div>