<div>Dear Borys</div><div><br></div><div>The CC2 density on file is just a correlation density from CC2 calculation, i.e. without the HF density. </div><div><br></div><div>If you want to add the HF density, you can do it in matrop:</div>
<div><br></div><div>{matrop</div><div>LOAD,DHF,DEN</div><div>LOAD,DCC2,DEN,3333.2,type=FULL,state=2.1</div><div>ADD,D,DHF,DCC2</div><div>SAVE,D,5555.2,DENSITY</div><div>}</div><div>and then</div><div>{pop;density,5555.2,state=2.1}</div>
<div><br></div><div>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.</div><div><br></div><div>
Best wishes</div><div><br></div><div>Daniel </div><br><div class="gmail_quote">On 21 May 2012 14:43, 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 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>
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 they<br>
sum-up to 0, whereas my molecule has +1 net charge. Not to mention, that 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 the same<br>
result. The charges look fine at the Hartree-Fock level. What am I doing wrong?<br>
<br>
Best regards,<br>
Borys Szefczyk<br>
<span class="HOEnZb"><font color="#888888"><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>
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