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

Z.Masin z.masin at open.ac.uk
Wed Jun 22 14:25:28 BST 2011

I've managed to find out how this works.

The first part of each set of the expectation values printed corresponds to the singlet states and the second one to the triplet states used in the averaging. What confused me was that Molpro uses on output the same labelling for the singlet states and for the triplet states. I expect the properties to be sorted in the order in which the states were requested on input, i.e. properties corresponding to the singlets first and then the ones corresponding to the triplets.

Zdenek Masin
From: Z.Masin [z.masin at open.ac.uk]
Sent: 21 June 2011 17:29
To: Molpro-user at molpro.net
Subject: [molpro-user] Understanding the output of calculated expectation       values

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).

More information about the Molpro-user mailing list