[molpro-user] Triplet Phi States

Kirk Peterson kipeters at wsu.edu
Thu Jun 9 23:51:57 BST 2005


you'll want to use both "occ" and "closed" cards to specify the 
of the molecular orbitals for your state of interest. Then give it 2 wf 
that will state average the 2 components of the Phi, e.g.,
your occ and closed cards will determine the d and p occupations (sort 
of). One
often has to rotate your initial orbitals to get the correct orbitals 
occupied. You might
want to also calculate the lz expectation value to make sure you get a 
Phi state
and not a Pi state (although I'm not sure if a Pi state is possible in 
this case).


On Jun 9, 2005, at 3:08 PM, MEYER EDMUND RICHARD wrote:

> Dear users,
> I am trying to construct triplet phi (as well as quintet phi) states in
> MOLPRO for PtH+ potential energy curves.  Making a triplet phi combines
> one d electron and one p electron. So, how do I define that 
> wavefunction?
> Is it just wf,e#,2,2; for the p and another wf,e#,4,2; for the d?
> Is it possible even though there is no f-basis set for Pt?  Thank you 
> for
> your time and patience and have a nice day.
> Edmund Meyer
> JILA/Univ. CO, Boulder
> Office S370
> 303-492-2548

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