[molpro-user] Orbital Energies
Timothy Wright
Tim.Wright at nottingham.ac.uk
Fri Nov 23 08:52:15 GMT 2012
Dear All,
after a HF calculation, the wavefunction is printed along with the orbital energies, Couls-En and occupancies. From what I can see the Couls-En energies are for *two* electrons when the orbital is doubly occupied. Could someone confirm I have interpreted that correctly, and note whether the orbital energies are similarly the energy of both electrons? If so, that seems, to me, rather unclear?
Tim
This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please send it back to me, and immediately delete it. Please do not use, copy or disclose the information contained in this message or in any attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham.
This message has been checked for viruses but the contents of an attachment
may still contain software viruses which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20121123/7ce53cf7/attachment.html>
More information about the Molpro-user
mailing list