[molpro-user] CCSD Electron Density Calculations?

Tatiana Korona tania at tiger.chem.uw.edu.pl
Tue Mar 3 11:43:04 GMT 2009

According to the manual (in my version it is page 170) the following 
one-electron density matrices are available in Molpro:


CCSD, 2 kinds: unrelaxed is possible with frozen core electrons;
                relaxed is possible if all electrons are correlated.

MP3 density matrix is also possible, but - as in the CCSD case - only if 
all electrons are correlated.

Additionally, there are XCCSD-type density matrices, see p. 177 for 

Best wishes,


On Mon, 2 Mar 2009, Mark Hutchison wrote:

> I am an undergraduate physics student doing some research on the variable
> decay constant of singly and doubly ionized beryllium 7 atoms.  I need to be
> able to get an accurate calculation (I'm hoping at least on the CCSD level)
> for the charge density near the nucleus of a single atom.  I have been using
> NWChem, but when I asked if they had the capability of calculating the
> charge density at the CCSD level, they said it was still under development.
> My advisor is a plasma physicist and hasn't been able to help me very much
> on this project because this is unfamiliar territory to him.  I was
> wondering if Molpro has the capability of doing this kind of calculation or
> if there are any users that have done similar calculations and would be able
> to steer me in the right direction on how to go about doing this kind of
> calculation I would appreciate any kind of feedback that you could give me.
> Thanks.
> Mark Hutchison

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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