[molpro-user] Properties for doublet and triplet systems

Bastiaan J. Braams braams at mathcs.emory.edu
Wed Apr 19 19:55:51 BST 2006

Dear Molpro user,

For closed shell configurations I can use Molpro to obtain dipole and
quadrupole moments several different ways: mp2, mp4, and qcisd among
them.  I believe that none of these methods is available to give the
dipole and quadrupole moment if the state is a doublet or triplet.
What is recommended in those cases to get the properties, beyond rhf?


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