[molpro-user] Understanding the output of calculated expectation values

Z.Masin z.masin at open.ac.uk
Tue Jun 21 17:29:06 BST 2011

Dear Molpro users,

attached is an output of a state-averaged calculation using multi. I also ask for calculation of expectation values of the dipole moment and quadrupole moment operators between the states being averaged. These expectation values are printed starting on line 1691.

I do not understand why many of these matrix elements are printed twice, e.g. the first one <1.2|DMX|1.1> and with different values! Can anyone help me in understanding how these two values are related? And which one (or perhaps some combination of these two) corresponds to the standard definition of the multipole moments as given in e.g.: Christopher J Cramer, Essentials of Computational Chemistry (2nd edition), section 9.1.1.?

Thank you very much for any help,
Zdenek Masin

The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302).
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