[molpro-user] Triplet Phi State Configurations

MEYER EDMUND RICHARD meyere at quantum.colorado.edu
Mon Jul 11 22:45:52 BST 2005

Dear Molpro Users,

When running a CI calculation for a triplet with symmetry 2 (or 3) I get
output that looks like (where the 2's,0's and +'s correspond to

 22202++          -0.2506794   0.6848534   -0.6271125
 2+20+22           0.2511531   0.6829921    0.6291204

I am concerned with the 2nd and 3rd columns which tell me that the molecular
wavefunction is a fairly equal superposition of lambda=3 and lambda=-3.
Yet the spin parts are both alpha and one mixes with a negative sign in
contrast to the other.  Is this the program trying to build up parity states?
How is one to interpret this output?

Thank you for your time and patience.  Have a nice day,

Edmund Meyer
Graduate Student JILA/CU Boulder
Office S370

More information about the Molpro-user mailing list