[molpro-user] One-electron expectation values

Tatiana Korona tania at tiger.chem.uw.edu.pl
Mon Feb 12 12:12:09 GMT 2007

It should be possible, if you use MATROP (see the manual). Make a matrix 
filled with zeros except for the one "1" on the diagonal, transform it to 
the AO basis and calculate the one-electron property with the resulting 
"density matrix".

Best wishes,

Tatiana Korona

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Skype: t_korona
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)

On Sun, 11 Feb 2007, Brian Prascher wrote:

> Is it possible to compute one-electron operators for
> the individual orbitals instead of for the
> wavefunction as a whole? I want to get <r> and <r**2>
> for orbitals like an atomic 1s, 2s, etc. and all I see
> is where Molpro will print out the <r> for the
> complete atomic wavefunction. Any suggestions?
> Thanks,
> ~brian prascher
> Reply to bprascher at yahoo.com
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