[molpro-user] spacial extent <R**2>

Wolfgang Eisfeld wolfgang.eisfeld at ch.tum.de
Fri Jul 1 17:22:18 BST 2005

Dear molpro users,

I'm interested in the electronic spatial extent of a wave function which
can be computed together with the quadrupole moments. If I do that I get
from the output:

 !MC EXPECT. VALUE <1.1|QMRR|1.1>     -77.47655024  A.U.

One notices that the value is negative while to my understanding the
integral <1.1|R**2|1.1> must be positive. Also, the absolute value is
roughly a quarter of what I get from other programs. Could anybody let me
know how to get <R**2> from the calculated value of <QMRR> ?

Thanks a lot in advance,


Dr. Wolfgang Eisfeld
Technical University Munich  -  Chair of Theoretical Chemistry
Lichtenbergstr. 4            -  D-85747 Garching, Germany
Phone: +49-89-289 13 614
Fax:   +49-89-289 13 622     -  e-mail: wolfgang.eisfeld at ch.tum.de

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